Mn$_{4}$Ge$_{7}$ Nowotny Chimney-Ladder Structure: A4B7_tP44_116_ach2i_e3j-001
| Prototype | Mn$_{4}$Si$_{7}$ |
| AFLOW prototype label | A4B7_tP44_116_ach2i_e3j-001 |
| ICSD | 20323 |
| Pearson symbol | tP44 |
| Space group number | 116 |
| Space group symbol | $P\overline{4}c2$ |
| AFLOW prototype command |
aflow --proto=A4B7_tP44_116_ach2i_e3j-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}$ |
- This an example of a
Nowotny chimney-ladder structure
(Pearson, 1970), T$_{n}$X$_{m}$, whereT
is a transition metal,X
is a row III or IV metal (or semiconductor), and $1.25 \le m/n < 2$. The transition metal atoms are arranged similarly to the atoms in the $\beta$–Sn ($A5$).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2a) | Mn I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2a) | Mn I |
| $\mathbf{B_{3}}$ | = | $0$ | = | $0$ | (2c) | Mn II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2c) | Mn II |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{7}}$ | = | $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{8}}$ | = | $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Mn III |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Mn III |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4h) | Mn III |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4h) | Mn III |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4i) | Mn IV |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{5} \,\mathbf{\hat{z}}$ | (4i) | Mn IV |
| $\mathbf{B_{15}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4i) | Mn IV |
| $\mathbf{B_{16}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4i) | Mn IV |
| $\mathbf{B_{17}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4i) | Mn V |
| $\mathbf{B_{18}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{6} \,\mathbf{\hat{z}}$ | (4i) | Mn V |
| $\mathbf{B_{19}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4i) | Mn V |
| $\mathbf{B_{20}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4i) | Mn V |
| $\mathbf{B_{21}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8j) | Si II |
| $\mathbf{B_{22}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8j) | Si II |
| $\mathbf{B_{23}}$ | = | $y_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}- a x_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8j) | Si II |
| $\mathbf{B_{24}}$ | = | $- y_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}+a x_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8j) | Si II |
| $\mathbf{B_{25}}$ | = | $x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si II |
| $\mathbf{B_{26}}$ | = | $- x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si II |
| $\mathbf{B_{27}}$ | = | $y_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}+a x_{7} \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si II |
| $\mathbf{B_{28}}$ | = | $- y_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}- a x_{7} \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si II |
| $\mathbf{B_{29}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+a y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8j) | Si III |
| $\mathbf{B_{30}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- a y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8j) | Si III |
| $\mathbf{B_{31}}$ | = | $y_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $a y_{8} \,\mathbf{\hat{x}}- a x_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8j) | Si III |
| $\mathbf{B_{32}}$ | = | $- y_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a y_{8} \,\mathbf{\hat{x}}+a x_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8j) | Si III |
| $\mathbf{B_{33}}$ | = | $x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- a y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si III |
| $\mathbf{B_{34}}$ | = | $- x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+a y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si III |
| $\mathbf{B_{35}}$ | = | $y_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{8} \,\mathbf{\hat{x}}+a x_{8} \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si III |
| $\mathbf{B_{36}}$ | = | $- y_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{8} \,\mathbf{\hat{x}}- a x_{8} \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si III |
| $\mathbf{B_{37}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+a y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8j) | Si IV |
| $\mathbf{B_{38}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- a y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8j) | Si IV |
| $\mathbf{B_{39}}$ | = | $y_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $a y_{9} \,\mathbf{\hat{x}}- a x_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8j) | Si IV |
| $\mathbf{B_{40}}$ | = | $- y_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a y_{9} \,\mathbf{\hat{x}}+a x_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8j) | Si IV |
| $\mathbf{B_{41}}$ | = | $x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}- a y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si IV |
| $\mathbf{B_{42}}$ | = | $- x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+a y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si IV |
| $\mathbf{B_{43}}$ | = | $y_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{9} \,\mathbf{\hat{x}}+a x_{9} \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si IV |
| $\mathbf{B_{44}}$ | = | $- y_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{9} \,\mathbf{\hat{x}}- a x_{9} \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8j) | Si IV |
References
- O. G. Karpinskii and B. A. Evseev, Crystal Structure of the Compound Mn$_{4}$Si$_{7}$, in Chemical Bonds in Solids, edited by N. N. Sirota (Consultants Bureau, New York – London, 1972), vol. 4, pp. 3–7. Proceedings of the International Symposium on Chemical Bonds in Semiconducting Crystals, Minsk, USSR, 1967.
- O. G. Karpinskii and B. A. Evseev, The crystal structure of the compound Mn$_{4}$Si$_{7}$, Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 5, 525–529 (1969).
- W. B. Pearson, Phases with Nowotny chimney-ladder structures considered as `electron' phases, Acta Crystallogr. Sect. B 26, 1044–1046 (1970), doi:10.1107/S0567740870003564.
Prototype Generator
aflow --proto=A4B7_tP44_116_ach2i_e3j --params=$a,c/a,x_{3},z_{4},z_{5},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9}$