Tetragonal Ba$_{2}$YCu$_{3-x}$O$_{7-y}$ Structure: A2B3C8D_tP14_123_h_bg_egi_c-001
| Prototype | Ba$_{2}$Cu$_{3}$O$_{7}$Y |
| AFLOW prototype label | A2B3C8D_tP14_123_h_bg_egi_c-001 |
| ICSD | 68045 |
| CCDC | 1629994 |
| Pearson symbol | tP14 |
| Space group number | 123 |
| Space group symbol | $P4/mmm$ |
| AFLOW prototype command |
aflow --proto=A2B3C8D_tP14_123_h_bg_egi_c-001
--params=$a, \allowbreak c/a, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}, \allowbreak z_{7}$ |
Other compounds with this structure
CaBa$_{2}$Cu$_{3}$O$_{7-x}$, DyBa$_{2}$Cu$_{3}$O$_{7-x}$, ErBa$_{2}$Cu$_{3}$O$_{7-y}$, GdBa$_{2}$Cu$_{3}$O$_{7-y}$, HgBa$_{2}$Cu$_{3}$O$_{7-y}$, HoBa$_{2}$Cu$_{3}$O$_{7-x}$, LaBa$_{2}$Cu$_{3}$O$_{7-y}$, LuBa$_{2}$Cu$_{3}$O$_{7-y}$, NdBa$_{2}$Cu$_{3}$O$_{7-x}$, PrBa$_{2}$Cu$_{3}$O$_{7-x}$, SmBa$_{2}$Cu$_{3}$O$_{7-y}$, SrBa$_{2}$Cu$_{3}$O$_{7-y}$, TmBa$_{2}$Cu$_{3}$O$_{7-y}$, YbBa$_{2}$Cu$_{3}$O$_{7-x}$
- This is the high temperature phase of Ba$_{2}$YCu$_{3-x}$O$_{7-y}$, stable above 575$^\circ$C. (Nakai, 1987a). At lower temperatures is transforms into the superconducting orthorhombic 1212C structure.
- As with all of the high-T$_{c}$ cuprates there is considerable disorder. In this sample the copper site has 9% vacancies, and the O I (2e) site has 20% occupation, givin $x = 0.6$.
- In some compounds the Cu I and Cu II sites are occupied by different species. The ICSD lists these under the Ba$_{2}$YCu$_{3-x}$O$_{7-y}$ prototype, but we have separated those compounds out, creating the Hg-1212 prototype.
- AFLOW shifted the origin of the experimental report of the structure, moving the Cu I atom from the (1a) to the (1b) site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (1c) | Y I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | O I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | O I |
| $\mathbf{B_{5}}$ | = | $z_{4} \, \mathbf{a}_{3}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (2g) | Cu II |
| $\mathbf{B_{6}}$ | = | $- z_{4} \, \mathbf{a}_{3}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (2g) | Cu II |
| $\mathbf{B_{7}}$ | = | $z_{5} \, \mathbf{a}_{3}$ | = | $c z_{5} \,\mathbf{\hat{z}}$ | (2g) | O II |
| $\mathbf{B_{8}}$ | = | $- z_{5} \, \mathbf{a}_{3}$ | = | $- c z_{5} \,\mathbf{\hat{z}}$ | (2g) | O II |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (2h) | Ba I |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (2h) | Ba I |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (4i) | O III |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{7} \,\mathbf{\hat{z}}$ | (4i) | O III |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (4i) | O III |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{7} \,\mathbf{\hat{z}}$ | (4i) | O III |
References
- I. Nakai, S. Sueno, F. P. Okamura, and A. Ono, X-Ray Single Crystal Structure Analysis of Tetragonal Ba$_{2}$YCu$_{3-x}$O$_{7-y}$, a High Temperature Form of the Superconductor, Japn. J. Appl. Phys. 26, L788–L790 (1987), doi:10.1143/JJAP.26.L788.
Found in
- I. Nakai, K. Imai, T. Kawashima, and R. Yoshizaki, Structure of the High $T_{c}$ Superconductor, Ba$_{2}$LaCu$_{3-x}$O$_{7-y}$ – Studies on La-Ba Ordering and Oxygen Defects, Jpn. J. Appl. Phys. 26, L1244–L1247 (1987), doi:10.1143/JJAP.26.L1244.
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=A2B3C8D_tP14_123_h_bg_egi_c --params=$a,c/a,z_{4},z_{5},z_{6},z_{7}$