Matlockite ($E0_{1}$, PbFCl) Structure: ABC_tP6_129_c_a_c-001
| Prototype | ClFPb |
| AFLOW prototype label | ABC_tP6_129_c_a_c-001 |
| Strukturbericht designation | $E0_{1}$ |
| Mineral name | matlockite |
| ICSD | 82884 |
| CCDC | 1642941 |
| Pearson symbol | tP6 |
| Space group number | 129 |
| Space group symbol | $P4/nmm$ |
| AFLOW prototype command |
aflow --proto=ABC_tP6_129_c_a_c-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak z_{3}$ |
Other compounds with this structure
AlMnGe, AmOI, AmSbTe, AsBeLi, AsCoLi, AsCrLi, AsCuMn, AsFeLi, AsMgNa, AsMnNa, AsNiRh, AsSiSb, AsSiTa, AsVMn, AsZnNa, BaFCl, BaHCl, BaMnGe, BiMgNa, BiCaK, BiMnK, BiMnNa, BiOF, BiZnNa, BrOGd, BrOLa, BrONd, BrOPu, BrOSm, CeClTe, CeFS, CeMnGe, CeMnSi, CeSbSe, CeSbTe, CeTiGe, CoGdSi, CsNaS, CsNaSe, CsNaTe, CuFeAs, DyFeSi, DyScSb, DyTiGe, DyTiSi, ErFS, ErTiGe, ErTiSi, EsOCl, EuFCl, EuHCl, FeCuTe, FeLiAs, FeMnAs, GaMnGe, GdBiTe, GdFS, GdMnSi, GdSbTe, GdScSb, GdTiGe, GdTiSi, GeMnGe, GeMnNd, HfGeS, HfGeSe, HfGeTe, HfSiS, HfSiSe, HfSiTe, HfVSi, HoFS, HoGeTi, HoTiSi, KAgSe, KLiSe, KLiTe, KMgAs, KMgP, KMgSb, KNaO, LaBiTe, LaClTe, LaFS, LaFSe, LaGeMn, LaGeTi, LaMnSi, LaSbTe, LiBeP, LiFeP, LuGeTi, LuTiSi, MgAgSb, MgCoGe, MgCuAs, MgSbAg, MoKNa, MnCuSb, NaAlGe, NaAlSi, NaFeAs, NaLiS, NaMgSb, NaMnP, NaMnSb, NaZnSb, NdClTe, NdFS, NdFSe, NdFTe, NdMnSi, NdOCl, NdSbTe, NdTiGe, NpAsS, NpAsSe, NpAsTe, NpOS, NpSbTe, PAsU, PbClF, PdNiGe, PrClTe, PrCoSi, PrFS, PrMnGe, PrMnSi, PrOCl, PrSbTe, PrTiGe, PuOCl, PuOIO, PuSbTe, RbNaS, SbFeZn, SbGeTi, SbGeZr, SbMnZn, SbScTb, SeGeZr, SiFeTb, SiMnSm, SiMnTb, SiMnY, SiTiTb, SmCoSi, SmFCl, SmFS, SmSbTe, SmTiGe, SnMnSr, SrFCl, SrHCl, SrHI, TbSF, TbTiGe, ThAsS, ThAsSe, ThAsTe, ThBiTe, ThOS, ThPS, ThPSe, ThSbSe, ThSbTe, TmTiGe, UAsS, UAsSe, UAsTe, UBiTe, UGeS, UNTe, UOS, UPS, UPSe, USSb, USSi, USbAs, USbSe, USbTe, USnTe, YFS, YOCl, YTiGe, YTiSi, YbFCl, ZrGeS, ZrGeTe, ZrOSiO, ZrSiS, ZrSiSe, ZrSiTe, ZrSnTe, ZrVSi
- Matlockite ($E0_{1}$) and PrOI have the same AFLOW prototype label, ABC_tP6_c_a_c. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files. - Indeed, (Potapova, 1977) state that PrOI is a Matlockite structure, but both AFLOW and the ICSD agree that they are different enough to warrant listing them as separate prototypes.
- In both cases we have $z_{3} ≈ - z_{2}$. We somewhat arbitrarily assign structures with the min($z_{2}$,$z_{3}$) $<$ 0.199 to the PrOI structure and those with larger values to the Matlockite structure.
- We have attempted to organize the similar compounds so that the central atom is on the (4a) site. This means that some compounds will appear twice, e.g., PbFCl and PbClF.
- Binary forms of Matlockite/PrOI occur when the species on the (2a) site is the same as one of the species on the (2c) sites. We assign these structures to the prototypes:
- Cu$_{2}$Sb ($C38$) for structures with c/a $<$ 2,
- UP$_{2}$ for structures with 2 $<$ c/a $<$ 3, and
- LaSe$_{1.85}$ for structures with c/a ≈ 4.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}$ | (2a) | F I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}$ | (2a) | F I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Cl I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Cl I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2c) | Pb I |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2c) | Pb I |
References
- N. Pasero and N. Perchiazzi, Crystal structure refinement of matlockite, Mineral. Mag. 60, 833–836 (1996), doi:10.1180/minmag.1996.060.402.15.
Found in
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=ABC_tP6_129_c_a_c --params=$a,c/a,z_{2},z_{3}$