Cs$_{3}$CoCl$_{5}$ ($K3_{1}$) Structure: A5BC3_tI36_140_cl_b_ah-001
| Prototype | Cl$_{5}$CoCs$_{3}$ |
| AFLOW prototype label | A5BC3_tI36_140_cl_b_ah-001 |
| Strukturbericht designation | $K3_{1}$ |
| ICSD | 14087 |
| CCDC | 1595491 |
| Pearson symbol | tI36 |
| Space group number | 140 |
| Space group symbol | $I4/mcm$ |
| AFLOW prototype command |
aflow --proto=A5BC3_tI36_140_cl_b_ah-001
--params=$a, \allowbreak c/a, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
Ba$_{3}$CrO$_{5}$, Ba$_{3}$SiO$_{5}$, Ba$_{3}$TiS$_{5}$, Cl$_{3}$OLi$_{5}$, Cs$_{3}$CdBr$_{5}$, Cs$_{3}$CdD$_{5}$, Cs$_{3}$CoBr$_{5}$, Cs$_{3}$CoCl$_{5}$, Cs$_{3}$FeBr$_{5}$, Cs$_{3}$FeCl$_{5}$, Cs$_{3}$MgD$_{5}$, Cs$_{3}$MnBr$_{5}$, Cs$_{3}$MnD$_{5}$, Cs$_{3}$MnI$_{5}$, Cs$_{3}$NiCl$_{5}$, Cs$_{3}$ZnBr$_{5}$, Cs$_{3}$ZnCl$_{5}$, Cs$_{3}$ZnH$_{5}$, Eu$_{3}$AlO$_{5}$, K$_{3}$MnH$_{5}$, K$_{3}$ZnH$_{5}$, La$_{3}$CrN$_{5}$, La$_{3}$MnN$_{5}$, La$_{3}$MoN$_{5}$, Pb$_{3}$OCe$_{5}$, Pb$_{3}$OLa$_{5}$, Rb$_{3}$CoBr$_{5}$, Rb$_{3}$MgD$_{5}$, Rb$_{3}$MnD$_{5}$, Rb$_{3}$ZnH$_{5}$, Sr$_{3}$CO$_{5}$, Tl$_{3}$CoCl$_{5}$, Tl$_{3}$FeCl$_{5}$, Cs$_{3}$CoBr$_{5}$, Cs$_{3}$ZnH$_{5}$, Rb$_{3}$ZnH$_{5}$, Ba$_{3}$MO$_{5}$, (M = tetravalent metal), CsBa$_{5}$Ti$_{2}$Se$_{9}$Cl, (Sr$_{3-x}$A$_{x}$)AlO$_{4}$F, (A = Ba, Ca), M$_{3}$Mg(BH$_{4}$)$_{5}$, (M = Rb, Cs)
- We show the structure using the data taken at 4.2K.
- We list the quaternary form of this structure as BaLa$_{2}$ZnO$_{5}$.
- Removing the Cl-II atoms from the (4c) site reduces this to the NH$_{4}$Pb$_{2}$Br$_{5}$ ($K3_{4}$) structure.
- There are many quaternary compounds with this structure. See the BaLa$_{2}$ZnO$_{5}$ prototype for more details.
- 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) | Cs I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4a) | Cs 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) | Co 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) | Co I |
| $\mathbf{B_{5}}$ | = | $0$ | = | $0$ | (4c) | Cl I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4c) | Cl 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) | Cs II |
| $\mathbf{B_{8}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- \left(2 x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}$ | (8h) | Cs II |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}$ | (8h) | Cs II |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}$ | (8h) | Cs II |
| $\mathbf{B_{11}}$ | = | $\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(2 x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | Cl 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) | Cl 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) | Cl 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) | Cl 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) | Cl 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) | Cl 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) | Cl 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) | Cl II |
References
- B. N. Figgis, R. Mason, A. R. P. Smith, and G. A. Williams, Neutron Diffraction Structure of Cs$_{3}$CoCl$_{5}$ at 4.2K, Acta Crystallogr. Sect. B 36, 509–512 (1980), doi:10.1107/S0567740880003731.
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A5BC3_tI36_140_cl_b_ah --params=$a,c/a,x_{4},x_{5},z_{5}$