β-BaB$_{2}$O$_{4}$ (High Temperature) Structure: A2BC4_hR42_167_f_ac_2f-001
| Prototype | B$_{2}$BaO$_{4}$ |
| AFLOW prototype label | A2BC4_hR42_167_f_ac_2f-001 |
| ICSD | 14376 |
| Pearson symbol | hR42 |
| Space group number | 167 |
| Space group symbol | $R\overline{3}c$ |
| AFLOW prototype command |
aflow --proto=A2BC4_hR42_167_f_ac_2f-001
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}$ |
- This is the high-temperature structure of BaB$_{2}$O$_{4}$. Cooling to temperatures between 100-400$^\circ$C it transforms into $\alpha$–BaB$_{2}$O$_{4}$. The principle difference between the two forms is the lack of inversion symmetry in the low-temperature structure.
- This structure was determined by cooling liquid BaB$_{2}$O$_{4}$ to room temperature.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2a) | Ba I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2a) | Ba I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (4c) | Ba II |
| $\mathbf{B_{4}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- c \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba II |
| $\mathbf{B_{5}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (4c) | Ba II |
| $\mathbf{B_{6}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba II |
| $\mathbf{B_{7}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - z_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{3} - 2 y_{3} + z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{8}}$ | = | $z_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{3} - z_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{3} - y_{3} - z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{9}}$ | = | $y_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{3} + y_{3} - 2 z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{10}}$ | = | $- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - z_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{3} - 2 y_{3} + z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{3} + 2 y_{3} + 2 z_{3} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{11}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{3} - z_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{3} - y_{3} - z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{3} + 2 y_{3} + 2 z_{3} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{12}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{3} + y_{3} - 2 z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{3} + 2 y_{3} + 2 z_{3} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{13}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} - z_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{3} - 2 y_{3} + z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{14}}$ | = | $- z_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{3} - z_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{3} - y_{3} - z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{15}}$ | = | $- y_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{3} + y_{3} - 2 z_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{3} + y_{3} + z_{3}\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{16}}$ | = | $\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} - z_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{3} - 2 y_{3} + z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{3} + 2 y_{3} + 2 z_{3} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{17}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{3} - z_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{3} - y_{3} - z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{3} + 2 y_{3} + 2 z_{3} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{18}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{3} + y_{3} - 2 z_{3}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{3} + 2 y_{3} + 2 z_{3} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | B I |
| $\mathbf{B_{19}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{4} - z_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{4} - 2 y_{4} + z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{20}}$ | = | $z_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{4} - z_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{4} - y_{4} - z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{21}}$ | = | $y_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{4} + y_{4} - 2 z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{22}}$ | = | $- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{4} - z_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{4} - 2 y_{4} + z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{4} + 2 y_{4} + 2 z_{4} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{23}}$ | = | $- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{4} - z_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{4} - y_{4} - z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{4} + 2 y_{4} + 2 z_{4} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{24}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{4} + y_{4} - 2 z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{4} + 2 y_{4} + 2 z_{4} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{25}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{4} - z_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{4} - 2 y_{4} + z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{26}}$ | = | $- z_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{4} - z_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{4} - y_{4} - z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{27}}$ | = | $- y_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{4} + y_{4} - 2 z_{4}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{4} + y_{4} + z_{4}\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{28}}$ | = | $\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{4} - z_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{4} - 2 y_{4} + z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{4} + 2 y_{4} + 2 z_{4} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{29}}$ | = | $\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{4} - z_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{4} - y_{4} - z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{4} + 2 y_{4} + 2 z_{4} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{30}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{4} + y_{4} - 2 z_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{4} + 2 y_{4} + 2 z_{4} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O I |
| $\mathbf{B_{31}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} - 2 y_{5} + z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{32}}$ | = | $z_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+y_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{5} - y_{5} - z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{33}}$ | = | $y_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} + y_{5} - 2 z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{34}}$ | = | $- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} - 2 y_{5} + z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{35}}$ | = | $- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{5} - y_{5} - z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{36}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} + y_{5} - 2 z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{37}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} - 2 y_{5} + z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{38}}$ | = | $- z_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- y_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{5} - y_{5} - z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{39}}$ | = | $- y_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} + y_{5} - 2 z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{40}}$ | = | $\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} - 2 y_{5} + z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{41}}$ | = | $\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{5} - y_{5} - z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
| $\mathbf{B_{42}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} + y_{5} - 2 z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O II |
References
- A. D. Mighell, A. Perloff, and S. Block, The crystal structure of the high temperature form of barium borate, BaO$\cdot$B$_{2}$O$_{3}$, Acta Cryst. 20, 819–823 (1966), doi:10.1107/S0365110X66001920.
Found in
- R. Fröhlich, Crystal Structure of the low-temperature form of BaB$_{2}$O$_{4}$, Z. Kristallogr. 168, 109–112 (1984), doi:10.1524/zkri.1984.168.14.109.
Prototype Generator
aflow --proto=A2BC4_hR42_167_f_ac_2f --params=$a,c/a,x_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}$