BaLa$_{2}$ZnO$_{5}$ Structure: AB2C5D_tI36_140_a_h_cl_b-001
| Prototype | BaLa$_{2}$O$_{5}$Zn |
| AFLOW prototype label | AB2C5D_tI36_140_a_h_cl_b-001 |
| ICSD | 88598 |
| CCDC | 1648337 |
| Pearson symbol | tI36 |
| Space group number | 140 |
| Space group symbol | $I4/mcm$ |
| AFLOW prototype command |
aflow --proto=AB2C5D_tI36_140_a_h_cl_b-001
--params=$a, \allowbreak c/a, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
BaCe$_{2}$CoS$_{5}$, BaCe$_{2}$FeS$_{5}$, BaCe$_{2}$MnS$_{5}$, BaCe$_{2}$ZnS$_{5}$, BaEu$_{2}$ZnO$_{5}$, BaLa$_{2}$CoS$_{5}$, BaLa$_{2}$FeS$_{5}$, BaLa$_{2}$MnS$_{5}$, BaLa$_{2}$ZnO$_{5}$, BaLa$_{2}$ZnS$_{5}$, BaNd$_{2}$CoS$_{5}$, BaNd$_{2}$FeS$_{5}$, BaNd$_{2}$MnS$_{5}$, BaNd$_{2}$ZnO$_{5}$, BaNd$_{2}$ZnS$_{5}$, BaPr$_{2}$CoS$_{5}$, BaPr$_{2}$FeS$_{5}$, BaPr$_{2}$MnS$_{5}$, BaPr$_{2}$ZnO$_{5}$, BaPr$_{2}$ZnS$_{5}$, BaSm$_{2}$FeS$_{5}$, BaSm$_{2}$ZnO$_{5}$, EuSr$_{2}$FeO$_{5}$, GaBa$_{2}$NdS$_{5}$, GaBa$_{2}$PrS$_{5}$, GaSr$_{2}$LaO$_{5}$, GaSr$_{2}$PrO$_{5}$, Sr(Sr$_{0.5}$Gd$_{0.5}$)$_{2}$GaO$_{5}$
- Some authors designate Sr(Sr$_{0.5}$Gd$_{0.5}$)$_{2}$GaO$_{5}$ as the prototype for this structure, with the (8h) site randomly occupied by strontium and gadolinium atoms. We prefer a structure with ordered atoms on this site.
- Removing the O-I atoms from the (4c) site reduces this to the NH$_{4}$Pb$_{2}$Br$_{5}$ ($K3_{4}$) structure.
- This is the quaternary form of the Cs$_{3}$CoCl$_{5}$ ($K3_{1}$) structure.
- We assign compounds with different species on the (4a) and (16l) Wyckoff sites to the K$_{2}$BaPO$_{4}$F structure prototype. The ICSD lists all of these prototypes under the Cs$_{3}$CoCl$_{5}$ structure type.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4a) | Ba I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4a) | Ba I |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4b) | Zn I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4b) | Zn I |
| $\mathbf{B_{5}}$ | = | $0$ | = | $0$ | (4c) | O I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{7}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\left(2 x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}$ | (8h) | La I |
| $\mathbf{B_{8}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- \left(2 x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}$ | (8h) | La I |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}$ | (8h) | La I |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}$ | (8h) | La I |
| $\mathbf{B_{11}}$ | = | $\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(2 x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O II |
| $\mathbf{B_{12}}$ | = | $\left(- x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(2 x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O II |
| $\mathbf{B_{13}}$ | = | $\left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(- x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O II |
| $\mathbf{B_{14}}$ | = | $- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O II |
| $\mathbf{B_{15}}$ | = | $\left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O II |
| $\mathbf{B_{16}}$ | = | $- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O II |
| $\mathbf{B_{17}}$ | = | $\left(x_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(2 x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O II |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(2 x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O II |
References
- J. A. Kaduk, W. Wong-Ng, W. Greenwood, J. Dillingham, and B. H. Troy, Crystal Structures and Reference PowderPatterns of BaR$_{2}$ZnO$_{5}$ (R = La, Nd, Sm,Eu, Gd, Dy, Ho, Y, Er, and Tm), J. Res. NIST 104, 147–171 (1999), doi:10.6028/jres.104.011.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=AB2C5D_tI36_140_a_h_cl_b --params=$a,c/a,x_{4},x_{5},z_{5}$