BaS$_{3}$ ($D0_{17}$) Structure: AB3_tP8_113_a_ce-001
| Prototype | BaS$_{3}$ |
| AFLOW prototype label | AB3_tP8_113_a_ce-001 |
| Strukturbericht designation | $D0_{17}$ |
| ICSD | 70059 |
| Pearson symbol | tP8 |
| Space group number | 113 |
| Space group symbol | $P\overline{4}2_1m$ |
| AFLOW prototype command |
aflow --proto=AB3_tP8_113_a_ce-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
AgDyTe$_{2}$, AgHgTe$_{2}$, AgErTe$_{2}$, AgTe$_{2}$Tm, AgGdTe$_{2}$, AgTe$_{2}$Y, BaSe$_{3}$, BaTe$_{3}$
- (Gottfried, 1938) originally gave the $D0_{17}$ label to the $P2_12_12$ #94 BaS$_{3}$ structure, however we follow (Partheé, 1993), who uses the current structure as the $D0_{17}$ prototype.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Ba I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (2a) | Ba I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | S I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | S I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4e) | S II |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4e) | S II |
| $\mathbf{B_{7}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | S II |
| $\mathbf{B_{8}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | S II |
References
- S. Yamaoka, J. T. Lemley, J. M. Jenks, and H. Steinfink, Structural chemistry of the polysulfides dibarium trisulfide and monobarium trisulfide}, Inorg. Chem. 14, 129–131 (1975), doi:10.1021/ic50143a027. \bibitem{parthe93:TYPIXE. Parthé, L. Gelato, B. Chabot, M. Penso, K. Cenzula, and R. Gladyshevskii, Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types, Gmelin Handbook of Inorganic and Organometallic Chemistry}, vol. 2 (Springer-Verlag, Berlin, Heidelberg, 1993), 8 edn., doi:10.1007/978-3-662-02909-1_3.\bibAnnoteFile{parthe93:TYPIX
- C. Gottfried, ed., Strukturbericht Band IV 1936 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1938).
Found in
- P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn.
Prototype Generator
aflow --proto=AB3_tP8_113_a_ce --params=$a,c/a,z_{2},x_{3},z_{3}$