Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A6B2C_cF36_225_e_c_a-001

This structure originally had the label A6B2C_cF36_225_e_c_a. Calls to that address will be redirected here.

If you are using this page, please cite:
D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)

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https://aflow.org/p/L6LF
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K$_{2}$PtCl$_{6}$ ($J1_{1}$) Structure: A6B2C_cF36_225_e_c_a-001

Picture of Structure; Click for Big Picture
Prototype Cl$_{6}$K$_{2}$Pt
AFLOW prototype label A6B2C_cF36_225_e_c_a-001
Strukturbericht designation $J1_{1}$
ICSD 31114
Pearson symbol cF36
Space group number 225
Space group symbol $Fm\overline{3}m$
AFLOW prototype command aflow --proto=A6B2C_cF36_225_e_c_a-001
--params=$a, \allowbreak x_{3}$
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View the primitive and conventional cell
Other compounds with this structure

Ba$_{2}$RuH$_{6}$,  Ca$_{2}$FeH$_{6}$,  Ca$_{2}$OsH$_{6}$,  Ca$_{2}$RuH$_{6}$,  Cs$_{2}$CoF$_{6}$,  Cs$_{2}$CsF$_{6}$,  Cs$_{2}$GeCl$_{6}$,  Cs$_{2}$GeF$_{6}$,  Cs$_{2}$MnCl$_{6}$,  Cs$_{2}$NbI$_{6}$,  Cs$_{2}$PbCl$_{6}$,  Cs$_{2}$PdBr$_{6}$,  Cs$_{2}$PtCl$_{6}$,  Cs$_{2}$SnBr$_{6}$,  Cs$_{2}$SnCl$_{6}$,  Cs$_{2}$SnI$_{6}$,  Cs$_{2}$TeCl$_{6}$,  Cs$_{2}$TiCl$_{6}$,  Cs$_{2}$TlCl$_{6}$,  Cs$_{2}$ZrCl$_{6}$,  Gd$_{2}$MnGa$_{6}$,  K$_{2}$MnCl$_{6}$,  K$_{2}$OsBr$_{2}$,  K$_{2}$OsCl$_{6}$,  K$_{2}$PtCl$_{6}$,  K$_{2}$PtCl$_{6}$,  K$_{2}$ReCl$_{6}$,  K$_{2}$SnBr$_{6}$,  K$_{2}$SnCl$_{6}$,  K$_{2}$SnI$_{6}$,  K$_{2}$TeBr$_{6}$,  Mg$_{2}$FeH$_{6}$,  Mg$_{2}$OsH$_{6}$,  Mg$_{2}$RuH$_{6}$,  Rb$_{2}$MnCl$_{6}$,  Rb$_{2}$PbCl$_{6}$,  Rb$_{2}$PdCl$_{6}$,  Rb$_{2}$PtCl$_{6}$,  Rb$_{2}$SeCl$_{6}$,  Rb$_{2}$SnBr$_{6}$,  Rb$_{2}$SnCl$_{6}$,  Rb$_{2}$SnI$_{6}$,  Rb$_{2}$TaBr$_{6}$,  Rb$_{2}$TeCl$_{6}$,  Rb$_{2}$ZrCl$_{6}$,  Sr$_{2}$FeH$_{6}$,  Sr$_{2}$OsH$_{6}$,  Sr$_{2}$RuH$_{6}$,  Tl$_{2}$SnCl$_{6}$,  (NH$_{4}$)$_{2}$PbCl$_{6}$,  (NH$_{4}$)$_{2}$PtCl$_{6}$,  (NH$_{4}$)$_{2}$SbCl$_{6}$,  (NH$_{4}$)$_{2}$SiF$_{6}$,  (NH$_{4}$)$_{2}$SnCl$_{6}$,  Br$_{2}$Ni(NH$_{3}$)$_{6}$,  Cl$_{2}$Co(NH$_{3}$)$_{6}$,  Cs$_{2}$Ni(NH$_{3}$)$_{6}$,  I$_{2}$Co(NH$_{3}$)$_{6}$,  I$_{2}$Ni(NH$_{3}$)$_{6}$

  • (Ewald, 1931) originally listed this as Strukturbericht $H61$ ($H6_{1}$ in later notation). (Hermann, 1937) changed this to $I1_{1}$, and (Gottfried, 1937) changed it to $J1_{1}$.
  • (Douglas, 2006), Table 6.6, provides an extensive list of compounds with this structure. Most have the formula A$_{2}$MX$_{6}$, where A is an alkali metal, M is a metal, and X is a halide. An ammonium ion (NH$_{4}^+$) can also substitute for the alkali.

Face-centered Cubic primitive vectors

\[ \begin{array}{ccc} \mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}} \end{array}\]
Picture of Structure; Click for Big Picture

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $0$ = $0$ (4a) Pt I
$\mathbf{B_{2}}$ = $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ = $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ (8c) K I
$\mathbf{B_{3}}$ = $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ = $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ (8c) K I
$\mathbf{B_{4}}$ = $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ = $a x_{3} \,\mathbf{\hat{x}}$ (24e) Cl I
$\mathbf{B_{5}}$ = $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{x}}$ (24e) Cl I
$\mathbf{B_{6}}$ = $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ = $a x_{3} \,\mathbf{\hat{y}}$ (24e) Cl I
$\mathbf{B_{7}}$ = $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{y}}$ (24e) Cl I
$\mathbf{B_{8}}$ = $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ = $a x_{3} \,\mathbf{\hat{z}}$ (24e) Cl I
$\mathbf{B_{9}}$ = $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{z}}$ (24e) Cl I

References

  • G. Engel, The Crystal Structure of Potassium Chloroplatinate, Z. Krystallogr. 68, 223–230 (1928), doi:10.1524/zkri.1928.68.1.223.
  • G. Engel, Die Kristallstrukturen einiger Hexachlorokomplexsalze, Z. Krystallogr. 90, 341–373 (1935), doi:10.1524/zkri.1935.90.1.341.
  • B. Douglas and S.-M. Ho, Structure and Chemistry of Crystalline Solids (Springer, 2006).
  • P. P. Ewald and C. Hermann, eds., Strukturbericht 1913-1928 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).
  • C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
  • C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).

Found in

  • R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).

Prototype Generator

aflow --proto=A6B2C_cF36_225_e_c_a --params=$a,x_{3}$

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