Intermediate Temperature Tetragonal TlS Structure: AB_tP64_92_2a3b_4b-001
| Prototype | STl |
| AFLOW prototype label | AB_tP64_92_2a3b_4b-001 |
| ICSD | 78162 |
| Pearson symbol | tP64 |
| Space group number | 92 |
| Space group symbol | $P4_12_12$ |
| AFLOW prototype command |
aflow --proto=AB_tP64_92_2a3b_4b-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}$ |
- TlS occurs naturally in three forms (Villars, 2018):
- The ground state is tetragonal in the TlSe ($B37$) structure which (Villars, 2018) calls
Tet-I
and (Kishida, 1994) callsType I.
- An intermediate tetragonal structure, which (Villars, 2018) calls
Tetragonal II,
and (Kashida, 1994) calls Type III. (this structure) - A high temperature monoclinic structure, called
Mon
by (Villars, 2018) andType II
by (Kishida, 1994).
- The ground state is tetragonal in the TlSe ($B37$) structure which (Villars, 2018) calls
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}$ | (4a) | S I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | S I |
| $\mathbf{B_{3}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4a) | S I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4a) | S I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}$ | (4a) | S II |
| $\mathbf{B_{6}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | S II |
| $\mathbf{B_{7}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4a) | S II |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4a) | S II |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8b) | S III |
| $\mathbf{B_{10}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | S III |
| $\mathbf{B_{11}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S III |
| $\mathbf{B_{12}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S III |
| $\mathbf{B_{13}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S III |
| $\mathbf{B_{14}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S III |
| $\mathbf{B_{15}}$ | = | $y_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8b) | S III |
| $\mathbf{B_{16}}$ | = | $- y_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | S III |
| $\mathbf{B_{17}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8b) | S IV |
| $\mathbf{B_{18}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | S IV |
| $\mathbf{B_{19}}$ | = | $- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S IV |
| $\mathbf{B_{20}}$ | = | $\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S IV |
| $\mathbf{B_{21}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S IV |
| $\mathbf{B_{22}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S IV |
| $\mathbf{B_{23}}$ | = | $y_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8b) | S IV |
| $\mathbf{B_{24}}$ | = | $- y_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | S IV |
| $\mathbf{B_{25}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8b) | S V |
| $\mathbf{B_{26}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | S V |
| $\mathbf{B_{27}}$ | = | $- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S V |
| $\mathbf{B_{28}}$ | = | $\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{5} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S V |
| $\mathbf{B_{29}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S V |
| $\mathbf{B_{30}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{5} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | S V |
| $\mathbf{B_{31}}$ | = | $y_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8b) | S V |
| $\mathbf{B_{32}}$ | = | $- y_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | S V |
| $\mathbf{B_{33}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8b) | Tl I |
| $\mathbf{B_{34}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl I |
| $\mathbf{B_{35}}$ | = | $- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl I |
| $\mathbf{B_{36}}$ | = | $\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{6} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl I |
| $\mathbf{B_{37}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl I |
| $\mathbf{B_{38}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{6} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl I |
| $\mathbf{B_{39}}$ | = | $y_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a y_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8b) | Tl I |
| $\mathbf{B_{40}}$ | = | $- y_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl I |
| $\mathbf{B_{41}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8b) | Tl II |
| $\mathbf{B_{42}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl II |
| $\mathbf{B_{43}}$ | = | $- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl II |
| $\mathbf{B_{44}}$ | = | $\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{7} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl II |
| $\mathbf{B_{45}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl II |
| $\mathbf{B_{46}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{7} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl II |
| $\mathbf{B_{47}}$ | = | $y_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}+a x_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8b) | Tl II |
| $\mathbf{B_{48}}$ | = | $- y_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}- a x_{7} \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl II |
| $\mathbf{B_{49}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+a y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8b) | Tl III |
| $\mathbf{B_{50}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- a y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl III |
| $\mathbf{B_{51}}$ | = | $- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl III |
| $\mathbf{B_{52}}$ | = | $\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl III |
| $\mathbf{B_{53}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl III |
| $\mathbf{B_{54}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl III |
| $\mathbf{B_{55}}$ | = | $y_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $a y_{8} \,\mathbf{\hat{x}}+a x_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8b) | Tl III |
| $\mathbf{B_{56}}$ | = | $- y_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{8} \,\mathbf{\hat{x}}- a x_{8} \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl III |
| $\mathbf{B_{57}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+a y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8b) | Tl IV |
| $\mathbf{B_{58}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- a y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl IV |
| $\mathbf{B_{59}}$ | = | $- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl IV |
| $\mathbf{B_{60}}$ | = | $\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{9} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl IV |
| $\mathbf{B_{61}}$ | = | $- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl IV |
| $\mathbf{B_{62}}$ | = | $\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{9} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{3}{4}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl IV |
| $\mathbf{B_{63}}$ | = | $y_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $a y_{9} \,\mathbf{\hat{x}}+a x_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8b) | Tl IV |
| $\mathbf{B_{64}}$ | = | $- y_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{9} \,\mathbf{\hat{x}}- a x_{9} \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | Tl IV |
References
- S. Kashida and K. Nakamura, An X-Ray Study of the Polymorphism in Thallium Monosulfide: The Structure of Two Tetragonal Forms, J. Solid State Chem. 110, 264–269 (1994), doi:10.1006/jssc.1994.1168.
Found in
- P. Villars, H. Okamoto, and K. Cenzual, eds., ASM Alloy Phase Diagram Database (ASM International, 2018), chap. Sulfur-Thallium Binary Phase Diagram (1990 Okamoto H.). Copyright © 2006-2018 ASM International.
Prototype Generator
aflow --proto=AB_tP64_92_2a3b_4b --params=$a,c/a,x_{1},x_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9}$