High Temperature GdBO Structure: ABC3_hP10_194_c_a_h-002
:
| Prototype | BGdO |
| AFLOW prototype label | ABC3_hP10_194_c_a_h-002 |
| ICSD | 87779 |
| Pearson symbol | hP10 |
| Space group number | 194 |
| Space group symbol | |
| AFLOW prototype command |
aflow --proto=ABC3_hP10_194_c_a_h-002
--params= |
- (Ren, 1999) found two structures for GdBO: a low-temperature rhombohedral structure, and this high-temperature hexagonal structure.
- There is large thermal hysteresis in this system, with the LT HT transition taking place at 1109K and the HT LT transition at 819K.
- (Ren, 1999) list YBO as the prototype for this phase, but although related it differs from both our ordered and disordered YBO structures.
- This structure has the same AFLOW label, ABC3_hP10_194_c_a_h, as the BaNiO structure, but the ration of GdBO is more than twice that of BaNiO, so we treat them as different structures. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| = | = | (2a) | Gd I | |||
| = | = | (2a) | Gd I | |||
| = | = | (2c) | B I | |||
| = | = | (2c) | B I | |||
| = | = | (6h) | O I | |||
| = | = | (6h) | O I | |||
| = | = | (6h) | O I | |||
| = | = | (6h) | O I | |||
| = | = | (6h) | O I | |||
| = | = | (6h) | O I |
References
- M. Ren, J. H. Lin, Y. Dong, L. Q. Yang, M. Z. Su, and L. P. You, Structure and Phase Transition of GdBO, Chem. Mater. 11, 1576–1580 (1999), doi:10.1021/cm990022o.