Orthorhombic Ba$_{3}$Zr$_{2}$S$_{7}$ Structure: A3B7C2_oC48_66_el_f2gl_l-001
| Prototype | Ba$_{3}$S$_{7}$Zr$_{2}$ |
| AFLOW prototype label | A3B7C2_oC48_66_el_f2gl_l-001 |
| ICSD | 69854 |
| CCDC | 1631691 |
| Pearson symbol | oC48 |
| Space group number | 66 |
| Space group symbol | $Cccm$ |
| AFLOW prototype command |
aflow --proto=A3B7C2_oC48_66_el_f2gl_l-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak x_{7}, \allowbreak y_{7}$ |
- The individual layers of this structure resemble cubic perovskite ($E2_{1}$), and orthorhombic Ba$_{3}$Zr$_{2}$S$_{7}$ is a Ruddlesden-Popper structure.
- At low temperatures this transforms to a tetragonal structure.
- AFLOW shifts rotates the reported structure by 90$^\circ$ about the z-axis, so that the long axis in now in the x-direction, and then shifts the origin by (a/2,0,0).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}$ | (4e) | Ba I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4e) | Ba I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}$ | (4f) | S I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4f) | S I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | S II |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | S II |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | S II |
| $\mathbf{B_{8}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | S II |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | S III |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | S III |
| $\mathbf{B_{11}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | S III |
| $\mathbf{B_{12}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | S III |
| $\mathbf{B_{13}}$ | = | $\left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}$ | (8l) | Ba II |
| $\mathbf{B_{14}}$ | = | $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}$ | (8l) | Ba II |
| $\mathbf{B_{15}}$ | = | $- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8l) | Ba II |
| $\mathbf{B_{16}}$ | = | $\left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8l) | Ba II |
| $\mathbf{B_{17}}$ | = | $\left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}$ | (8l) | S IV |
| $\mathbf{B_{18}}$ | = | $- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}$ | (8l) | S IV |
| $\mathbf{B_{19}}$ | = | $- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8l) | S IV |
| $\mathbf{B_{20}}$ | = | $\left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8l) | S IV |
| $\mathbf{B_{21}}$ | = | $\left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + y_{7}\right) \, \mathbf{a}_{2}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}$ | (8l) | Zr I |
| $\mathbf{B_{22}}$ | = | $- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{2}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}$ | (8l) | Zr I |
| $\mathbf{B_{23}}$ | = | $- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8l) | Zr I |
| $\mathbf{B_{24}}$ | = | $\left(x_{7} + y_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8l) | Zr I |
References
- M. Saeki, Y. Yajima, and M. Onoda, Preparation and crystal structures of new barium zirconium sulfides, Ba$_{2}$ZrS$_{4}$ and Ba$_{3}$Zr$_{2}$S$_{7}$, J. Solid State Chem. 92, 286–294 (1991), doi:10.1016/0022-4596(91)90336-G.
Found in
- A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, G. D. Ceder, and K. A. Persson, Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1, 011002 (2013), doi:10.1063/1.4812323.
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=A3B7C2_oC48_66_el_f2gl_l --params=$a,b/a,c/a,x_{3},x_{4},x_{5},y_{5},x_{6},y_{6},x_{7},y_{7}$