cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279109
title: Materials Data on ZnCuMo by Materials Project

description: MoCuZn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Mo–Cu bond lengths are 2.56 Å. All Mo–Zn bond lengths are 2.56 Å. Cu is bonded to four equivalent Mo and six equivalent Zn atoms to form distorted CuZn6Mo4 tetrahedra that share corners with four equivalent ZnCu6Mo4 tetrahedra, corners with six equivalent CuZn6Mo4 tetrahedra, edges with six equivalent ZnCu6Mo4 tetrahedra, and faces with twelve equivalent CuZn6Mo4 tetrahedra. All Cu–Zn bond lengths are 2.95 Å. Zn is bonded to four equivalent Mo and six equivalent Cu atoms to form distorted ZnCu6Mo4 tetrahedra that share corners with four equivalent CuZn6Mo4 tetrahedra, corners with six equivalent ZnCu6Mo4 tetrahedra, edges with six equivalent CuZn6Mo4 tetrahedra, and faces with twelve equivalent ZnCu6Mo4 tetrahedra.
DOI: 10.17188/1279110
title: Materials Data on TeRuSe by Materials Project

description: RuTeSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ru4+ is bonded to four equivalent Se2- atoms to form distorted RuSe4 tetrahedra that share corners with four equivalent TeSe4 tetrahedra, corners with twelve equivalent RuSe4 tetrahedra, and edges with six equivalent TeSe4 tetrahedra. All Ru–Se bond lengths are 2.77 Å. Te2- is bonded to four equivalent Se2- atoms to form distorted TeSe4 tetrahedra that share corners with four equivalent RuSe4 tetrahedra, corners with twelve equivalent TeSe4 tetrahedra, and edges with six equivalent RuSe4 tetrahedra. All Te–Se bond lengths are 2.77 Å. Se2- is bonded in a body-centered cubic geometry to four equivalent Ru4+ and four equivalent Te2- atoms.
DOI: 10.17188/1279111
title: Materials Data on YMgCu by Materials Project

description: YCuMg is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to four equivalent Y and six equivalent Cu atoms. All Mg–Y bond lengths are 2.94 Å. All Mg–Cu bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cu atoms. All Y–Cu bond lengths are 2.94 Å. Cu is bonded to six equivalent Mg and four equivalent Y atoms to form a mixture of distorted face and corner-sharing CuY4Mg6 tetrahedra.
DOI: 10.17188/1279112
title: Materials Data on MnCrRe by Materials Project

description: CrReMn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded to four equivalent Re and six equivalent Mn atoms to form distorted CrMn6Re4 tetrahedra that share corners with four equivalent MnCr6Re4 tetrahedra, corners with six equivalent CrMn6Re4 tetrahedra, edges with six equivalent MnCr6Re4 tetrahedra, and faces with twelve equivalent CrMn6Re4 tetrahedra. All Cr–Re bond lengths are 2.48 Å. All Cr–Mn bond lengths are 2.87 Å. Re is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Mn atoms. All Re–Mn bond lengths are 2.48 Å. Mn is bonded to six equivalent Cr and four equivalent Re atoms to form distorted MnCr6Re4 tetrahedra that share corners with four equivalent CrMn6Re4 tetrahedra, corners with six equivalent MnCr6Re4 tetrahedra, edges with six equivalent CrMn6Re4 tetrahedra, and faces with twelve equivalent MnCr6Re4 tetrahedra.
DOI: 10.17188/1279113
title: Materials Data on Sr2VW by Materials Project

description: Sr2VW is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent V and four equivalent W atoms. All Sr–V bond lengths are 3.34 Å. All Sr–W bond lengths are 3.34 Å. V is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. W is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1279114
title: Materials Data on Mg2NbFe by Materials Project

description: Mg2NbFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Fe atoms. All Mg–Nb bond lengths are 2.76 Å. All Mg–Fe bond lengths are 2.76 Å. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1279115
title: Materials Data on SnRuW by Materials Project

description: WRuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Sn atoms. All W–Ru bond lengths are 2.69 Å. All W–Sn bond lengths are 2.69 Å. Ru is bonded in a 4-coordinate geometry to four equivalent W and six equivalent Sn atoms. All Ru–Sn bond lengths are 3.10 Å. Sn is bonded to four equivalent W and six equivalent Ru atoms to form a mixture of distorted face and corner-sharing SnRu6W4 tetrahedra.
DOI: 10.17188/1279116
title: Materials Data on CdIrRu by Materials Project

description: RuIrCd is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Ir and four equivalent Cd atoms. All Ru–Ir bond lengths are 2.63 Å. All Ru–Cd bond lengths are 2.63 Å. Ir is bonded in a distorted q6 geometry to four equivalent Ru and six equivalent Cd atoms. All Ir–Cd bond lengths are 3.04 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Ru and six equivalent Ir atoms.
DOI: 10.17188/1279117
title: Materials Data on SiWCl2 by Materials Project

description: WSiCl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W6+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All W–Cl bond lengths are 2.74 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Si–Cl bond lengths are 2.74 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent W6+ and four equivalent Si4- atoms.
DOI: 10.17188/1279118
title: Materials Data on SrZrZn by Materials Project

description: Sr(ZnZr) is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to four equivalent Zr and six equivalent Zn atoms. All Sr–Zr bond lengths are 3.02 Å. All Sr–Zn bond lengths are 3.49 Å. Zr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Zn atoms. All Zr–Zn bond lengths are 3.02 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Zr atoms.
DOI: 10.17188/1279119
title: Materials Data on SrHfRe2 by Materials Project

description: SrHfRe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Hf and ten Re atoms. All Sr–Hf bond lengths are 2.92 Å. There are four shorter (2.92 Å) and six longer (3.37 Å) Sr–Re bond lengths. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Re atoms. All Hf–Re bond lengths are 2.92 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent Sr and four equivalent Re atoms to form distorted ReSr4Re4 tetrahedra that share corners with twelve equivalent ReSr6Hf4Re4 tetrahedra, edges with twelve equivalent ReSr4Re4 tetrahedra, and faces with four equivalent ReSr6Hf4Re4 tetrahedra. All Re–Re bond lengths are 2.92 Å. In the second Re site, Re is bonded to six equivalent Sr, four equivalent Hf, and four equivalent Re atoms to form distorted ReSr6Hf4Re4 tetrahedra that share corners with eighteen ReSr4Re4 tetrahedra and faces with sixteen ReSr6Hf4Re4 tetrahedra.
DOI: 10.17188/1279120
title: Materials Data on CaZrPd by Materials Project

description: CaZrPd is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Pd atoms. All Ca–Zr bond lengths are 2.86 Å. All Ca–Pd bond lengths are 2.86 Å. Zr is bonded in a 10-coordinate geometry to four equivalent Ca and six equivalent Pd atoms. All Zr–Pd bond lengths are 3.31 Å. Pd is bonded to four equivalent Ca and six equivalent Zr atoms to form a mixture of distorted corner and face-sharing PdCa4Zr6 tetrahedra.
DOI: 10.17188/1279121
title: Materials Data on CaTaTc by Materials Project

description: CaTaTc is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent Tc atoms. All Ca–Ta bond lengths are 2.78 Å. All Ca–Tc bond lengths are 3.21 Å. Ta is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tc atoms. All Ta–Tc bond lengths are 2.78 Å. Tc is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Ta atoms.
DOI: 10.17188/1279122
title: Materials Data on KFeTc2 by Materials Project

description: KTc2Fe crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to ten Tc2- and four equivalent Fe3+ atoms. There are four shorter (2.74 Å) and six longer (3.16 Å) K–Tc bond lengths. All K–Fe bond lengths are 2.74 Å. There are two inequivalent Tc2- sites. In the first Tc2- site, Tc2- is bonded to four equivalent K1+ and four equivalent Tc2- atoms to form distorted edge-sharing TcK4Tc4 tetrahedra. All Tc–Tc bond lengths are 2.74 Å. In the second Tc2- site, Tc2- is bonded in a 4-coordinate geometry to six equivalent K1+, four equivalent Tc2-, and four equivalent Fe3+ atoms. All Tc–Fe bond lengths are 2.74 Å. Fe3+ is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Tc2- atoms.
DOI: 10.17188/1279123
title: Materials Data on FeBN3O3F4 by Materials Project

description: FeBN3O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeBN3O3F4 clusters. Fe2+ is bonded to three N+1.67+ and one F1- atom to form FeN3F tetrahedra that share a cornercorner with one BF4 tetrahedra. There is two shorter (1.67 Å) and one longer (1.68 Å) Fe–N bond length. The Fe–F bond length is 2.01 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share a cornercorner with one FeN3F tetrahedra. There are a spread of B–F bond distances ranging from 1.38–1.51 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. In the third N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1279124
title: Materials Data on TeOsCl2 by Materials Project

description: OsTeCl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Os4+ is bonded in a body-centered cubic geometry to four equivalent Te2- and four equivalent Cl1- atoms. All Os–Te bond lengths are 2.89 Å. All Os–Cl bond lengths are 2.89 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Os4+ and ten Cl1- atoms. There are four shorter (2.89 Å) and six longer (3.33 Å) Te–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Te2- atoms to form distorted ClTe4 tetrahedra that share corners with twenty-four ClTe4 tetrahedra and faces with four equivalent ClTe6Os4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Os4+ and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing ClTe6Os4 tetrahedra.
DOI: 10.17188/1279125
title: Materials Data on OsPtCl2 by Materials Project

description: OsPtCl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Pt4+ and four equivalent Cl1- atoms. All Os–Pt bond lengths are 2.78 Å. All Os–Cl bond lengths are 2.78 Å. Pt4+ is bonded in a distorted body-centered cubic geometry to four equivalent Os2- and four equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Pt4+ atoms to form distorted corner-sharing ClPt4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Os2- atoms to form distorted corner-sharing ClOs4 tetrahedra.
DOI: 10.17188/1279126
title: Materials Data on CdPOs2 by Materials Project

description: OsOsCdP is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four osmium molecules and one OsCdP framework. In the OsCdP framework, Os+0.50+ is bonded to four equivalent P3- atoms to form OsP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve equivalent OsP4 tetrahedra, and edges with six equivalent CdP4 tetrahedra. All Os–P bond lengths are 2.73 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent OsP4 tetrahedra, corners with twelve equivalent CdP4 tetrahedra, and edges with six equivalent OsP4 tetrahedra. All Cd–P bond lengths are 2.73 Å. P3- is bonded in a distorted body-centered cubic geometry to four equivalent Os+0.50+ and four equivalent Cd2+ atoms.
DOI: 10.17188/1279127
title: Materials Data on CrIrRu by Materials Project

description: CrRuIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a 4-coordinate geometry to four equivalent Ru and six equivalent Ir atoms. All Cr–Ru bond lengths are 2.53 Å. All Cr–Ir bond lengths are 2.92 Å. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Ir atoms. All Ru–Ir bond lengths are 2.53 Å. Ir is bonded in a distorted q6 geometry to six equivalent Cr and four equivalent Ru atoms.
DOI: 10.17188/1279128
title: Materials Data on ZrTcCl by Materials Project

description: ZrTcCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr4+ is bonded to four equivalent Cl1- atoms to form distorted ZrCl4 tetrahedra that share corners with four equivalent TcCl4 tetrahedra, corners with twelve equivalent ZrCl4 tetrahedra, and edges with six equivalent TcCl4 tetrahedra. All Zr–Cl bond lengths are 2.59 Å. Tc3- is bonded to four equivalent Cl1- atoms to form distorted TcCl4 tetrahedra that share corners with four equivalent ZrCl4 tetrahedra, corners with twelve equivalent TcCl4 tetrahedra, and edges with six equivalent ZrCl4 tetrahedra. All Tc–Cl bond lengths are 2.59 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Zr4+ and four equivalent Tc3- atoms.
DOI: 10.17188/1279129
title: Materials Data on ScTl2W by Materials Project

description: ScWTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Tl atoms. All Sc–W bond lengths are 3.47 Å. All Sc–Tl bond lengths are 3.00 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Tl atoms. All W–Tl bond lengths are 3.00 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent W atoms.
DOI: 10.17188/1279130
title: Materials Data on KSi2Hg by Materials Project

description: KHgSi2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to four equivalent Hg and ten Si atoms. All K–Hg bond lengths are 3.13 Å. There are four shorter (3.13 Å) and six longer (3.61 Å) K–Si bond lengths. Hg is bonded to four equivalent K and four equivalent Si atoms to form distorted HgK4Si4 tetrahedra that share corners with four equivalent SiK4 tetrahedra, edges with six equivalent SiK4 tetrahedra, and edges with twelve equivalent HgK4Si4 tetrahedra. All Hg–Si bond lengths are 3.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent K atoms to form SiK4 tetrahedra that share corners with four equivalent HgK4Si4 tetrahedra, corners with twelve equivalent SiK4 tetrahedra, and edges with six equivalent HgK4Si4 tetrahedra. In the second Si site, Si is bonded in a 10-coordinate geometry to six equivalent K and four equivalent Hg atoms.
DOI: 10.17188/1279131
title: Materials Data on TlTcIr2 by Materials Project

description: TcIr2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc is bonded in a distorted body-centered cubic geometry to eight equivalent Ir atoms. All Tc–Ir bond lengths are 2.80 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Tl atoms. All Ir–Tl bond lengths are 2.80 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1279132
title: Materials Data on CdNiP by Materials Project

description: NiPCd is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one PCd framework. In the PCd framework, Cd2+ is bonded to four equivalent P3- atoms to form distorted corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.61 Å. P3- is bonded to four equivalent Cd2+ atoms to form corner-sharing PCd4 tetrahedra.
DOI: 10.17188/1279133
title: Materials Data on CaTa2Tl by Materials Project

description: CaTa2Tl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to ten Ta and four equivalent Tl atoms. There are four shorter (3.04 Å) and six longer (3.51 Å) Ca–Ta bond lengths. All Ca–Tl bond lengths are 3.04 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to six equivalent Ca, four equivalent Ta, and four equivalent Tl atoms. All Ta–Ta bond lengths are 3.04 Å. All Ta–Tl bond lengths are 3.04 Å. In the second Ta site, Ta is bonded to four equivalent Ca and four equivalent Ta atoms to form distorted edge-sharing TaCa4Ta4 tetrahedra. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Ta atoms.
DOI: 10.17188/1279134
title: Materials Data on NbRu2Cl by Materials Project

description: NbRu2Cl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ru and six equivalent Cl atoms. All Nb–Ru bond lengths are 2.74 Å. All Nb–Cl bond lengths are 3.17 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Cl atoms. All Ru–Cl bond lengths are 2.74 Å. Cl is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Ru atoms.
DOI: 10.17188/1279135
title: Materials Data on Re2PCl by Materials Project

description: Re2PCl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 4-coordinate geometry to four equivalent Re, four equivalent P, and six equivalent Cl atoms. All Re–Re bond lengths are 2.71 Å. All Re–P bond lengths are 2.71 Å. All Re–Cl bond lengths are 3.12 Å. In the second Re site, Re is bonded to four equivalent Re and four equivalent Cl atoms to form distorted edge-sharing ReRe4Cl4 tetrahedra. All Re–Cl bond lengths are 2.71 Å. P is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Cl atoms. All P–Cl bond lengths are 2.71 Å. Cl is bonded in a distorted body-centered cubic geometry to ten Re and four equivalent P atoms.
DOI: 10.17188/1279136
title: Materials Data on ReRuCl2 by Materials Project

description: ReRuCl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Re–Cl bond lengths are 2.66 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Ru–Cl bond lengths are 2.66 Å. Cl is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Ru atoms.
DOI: 10.17188/1279137
title: Materials Data on CuRe2Cl by Materials Project

description: Re2CuCl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded to four equivalent Cu and four equivalent Cl atoms to form a mixture of distorted edge, corner, and face-sharing ReCu4Cl4 tetrahedra. All Re–Cu bond lengths are 2.62 Å. All Re–Cl bond lengths are 2.62 Å. Cu is bonded in a 8-coordinate geometry to eight equivalent Re and six equivalent Cl atoms. All Cu–Cl bond lengths are 3.02 Å. Cl is bonded in a body-centered cubic geometry to eight equivalent Re and six equivalent Cu atoms.
DOI: 10.17188/1279138
title: Materials Data on CaRe2Si by Materials Project

description: CaRe2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Re and six equivalent Si atoms. All Ca–Re bond lengths are 2.73 Å. All Ca–Si bond lengths are 3.16 Å. Re is bonded to four equivalent Ca and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReCa4Si4 tetrahedra. All Re–Si bond lengths are 2.73 Å. Si is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Re atoms.
DOI: 10.17188/1279139
title: Materials Data on CrGaTe by Materials Project

description: CrGaTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a 10-coordinate geometry to four equivalent Ga and six equivalent Te atoms. All Cr–Ga bond lengths are 2.91 Å. All Cr–Te bond lengths are 3.36 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Te atoms. All Ga–Te bond lengths are 2.91 Å. Te is bonded in a 4-coordinate geometry to six equivalent Cr and four equivalent Ga atoms.