High-Temperature Y(BH$_{4}$)$_{3}$ Structure: A3B12C_cF128_226_c_i_b-001
| Prototype | B$_{3}$H$_{12}$Y |
| AFLOW prototype label | A3B12C_cF128_226_c_i_b-001 |
| ICSD | 167703 |
| CCDC | 1683596 |
| Pearson symbol | cF128 |
| Space group number | 226 |
| Space group symbol | $Fm\overline{3}c$ |
| AFLOW prototype command |
aflow --proto=A3B12C_cF128_226_c_i_b-001
--params=$a, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
Ce(BH$_{4}$)$_{3}$, Lu(BH$_{4}$)$_{3}$, Nd(BH$_{4}$)$_{3}$, Pr(BH$_{4}$)$_{3}$
- Y(BH$_{4}$)$_{3}$ his been observed in three phases (Frommen, 2010):
- A room temperature cubic phase, stable up to 473K,
- A (metastable?) orthorhombic phase, found in the 473-520K range, whose structure has not been determined, and
- This high temperature cubic phase.
- This sample used deuterium, and was prepared at 475K and 10MPa and then cooled to room temperature.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (8b) | Y I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (8b) | Y I |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (24c) | B I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (24c) | B I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (24c) | B I |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (24c) | B I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (24c) | B I |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (24c) | B I |
| $\mathbf{B_{9}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{10}}$ | = | $- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{11}}$ | = | $\left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{12}}$ | = | $- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{13}}$ | = | $\left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $a z_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{14}}$ | = | $- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $a z_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{15}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a z_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{16}}$ | = | $- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a z_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{17}}$ | = | $- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}$ | (96i) | H I |
| $\mathbf{B_{18}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}$ | (96i) | H I |
| $\mathbf{B_{19}}$ | = | $- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}$ | (96i) | H I |
| $\mathbf{B_{20}}$ | = | $\left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}$ | (96i) | H I |
| $\mathbf{B_{21}}$ | = | $- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{22}}$ | = | $\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{23}}$ | = | $\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{24}}$ | = | $\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{25}}$ | = | $\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{26}}$ | = | $\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{27}}$ | = | $- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{28}}$ | = | $\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{29}}$ | = | $\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{30}}$ | = | $- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{31}}$ | = | $\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (96i) | H I |
| $\mathbf{B_{32}}$ | = | $\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (96i) | H I |
References
- C. Frommen, N. Aliouane, S. Deledda, J. E. Fonneløp, H. Grove, K. Lieutenant, I. Llamas-Jansa, S. Sartori, M. H. Sørby, and B. C. Hauback, Crystal structure, polymorphism, and thermal properties of yttrium borohydride Y(BH$_{4}$)$_{3}$, J. Alloys Compd. 496, 710–716 (2010), doi:10.1016/j.jallcom.2010.02.180.
Found in
- Inorganic Crystal Structure Database}. Entry 167703 [Y(BH$_{4}$)$_{3$].
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A3B12C_cF128_226_c_i_b --params=$a,y_{3},z_{3}$