cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279047
title: Materials Data on HgP2Se by Materials Project

description: HgP2Se crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hg2+ is bonded in a body-centered cubic geometry to four equivalent P and four equivalent Se2- atoms. All Hg–P bond lengths are 2.91 Å. All Hg–Se bond lengths are 2.91 Å. There are two inequivalent P sites. In the first P site, P is bonded to four equivalent Se2- atoms to form corner-sharing PSe4 tetrahedra. All P–Se bond lengths are 2.91 Å. In the second P site, P is bonded in a 4-coordinate geometry to four equivalent Hg2+ atoms. Se2- is bonded in a distorted body-centered cubic geometry to four equivalent Hg2+ and four equivalent P atoms.
DOI: 10.17188/1279048
title: Materials Data on HfMoSe by Materials Project

description: HfMoSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Se atoms. All Hf–Mo bond lengths are 2.75 Å. All Hf–Se bond lengths are 2.75 Å. Mo is bonded to four equivalent Hf atoms to form distorted MoHf4 tetrahedra that share corners with four equivalent SeHf4 tetrahedra, corners with twelve equivalent MoHf4 tetrahedra, and edges with six equivalent SeHf4 tetrahedra. Se is bonded to four equivalent Hf atoms to form distorted SeHf4 tetrahedra that share corners with four equivalent MoHf4 tetrahedra, corners with twelve equivalent SeHf4 tetrahedra, and edges with six equivalent MoHf4 tetrahedra.
DOI: 10.17188/1279049
title: Materials Data on KHfNi by Materials Project

description: KHfNi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ni atoms. All K–Hf bond lengths are 2.81 Å. All K–Ni bond lengths are 2.81 Å. Hf is bonded in a 4-coordinate geometry to four equivalent K and six equivalent Ni atoms. All Hf–Ni bond lengths are 3.25 Å. Ni is bonded to four equivalent K and six equivalent Hf atoms to form a mixture of distorted face and corner-sharing NiK4Hf6 tetrahedra.
DOI: 10.17188/1279050
title: Materials Data on NbCrCo by Materials Project

description: (CoCr)Nb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Co atoms. All Nb–Cr bond lengths are 2.53 Å. All Nb–Co bond lengths are 2.53 Å. Cr is bonded in a 10-coordinate geometry to four equivalent Nb and six equivalent Co atoms. All Cr–Co bond lengths are 2.92 Å. Co is bonded to four equivalent Nb and six equivalent Cr atoms to form a mixture of distorted face and corner-sharing CoNb4Cr6 tetrahedra.
DOI: 10.17188/1279051
title: Materials Data on HgPRh by Materials Project

description: RhHgP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rh is bonded to four equivalent Hg atoms to form distorted RhHg4 tetrahedra that share corners with four equivalent PHg4 tetrahedra, corners with twelve equivalent RhHg4 tetrahedra, and edges with six equivalent PHg4 tetrahedra. All Rh–Hg bond lengths are 2.70 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent P atoms. All Hg–P bond lengths are 2.70 Å. P is bonded to four equivalent Hg atoms to form distorted PHg4 tetrahedra that share corners with four equivalent RhHg4 tetrahedra, corners with twelve equivalent PHg4 tetrahedra, and edges with six equivalent RhHg4 tetrahedra.
DOI: 10.17188/1279052
title: Materials Data on ScVFe by Materials Project

description: ScVFe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent V and six equivalent Fe atoms. All Sc–V bond lengths are 2.50 Å. All Sc–Fe bond lengths are 2.89 Å. V is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Fe atoms. All V–Fe bond lengths are 2.50 Å. Fe is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent V atoms.
DOI: 10.17188/1279053
title: Materials Data on InReGe by Materials Project

description: ReInGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to four equivalent In and four equivalent Ge atoms. All Re–In bond lengths are 2.71 Å. All Re–Ge bond lengths are 2.71 Å. In is bonded in a 4-coordinate geometry to four equivalent Re and six equivalent Ge atoms. All In–Ge bond lengths are 3.13 Å. Ge is bonded in a 10-coordinate geometry to four equivalent Re and six equivalent In atoms.
DOI: 10.17188/1279054
title: Materials Data on KNb2Se by Materials Project

description: KNb2Se is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight equivalent Nb and six equivalent Se atoms. All K–Nb bond lengths are 2.93 Å. All K–Se bond lengths are 3.38 Å. Nb is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Se atoms. All Nb–Se bond lengths are 2.93 Å. Se is bonded in a distorted body-centered cubic geometry to six equivalent K and eight equivalent Nb atoms.
DOI: 10.17188/1279055
title: Materials Data on Ga2WSe by Materials Project

description: WGa2Se is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All W–Ga bond lengths are 2.83 Å. Ga is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Se atoms. All Ga–Se bond lengths are 2.83 Å. Se is bonded in a body-centered cubic geometry to eight equivalent Ga atoms.
DOI: 10.17188/1279056
title: Materials Data on SnIrSe2 by Materials Project

description: IrSnSe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Se atoms. All Ir–Sn bond lengths are 2.92 Å. All Ir–Se bond lengths are 2.92 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Se atoms. All Sn–Se bond lengths are 2.92 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four equivalent Sn and four equivalent Se atoms to form distorted edge-sharing SeSn4Se4 tetrahedra. All Se–Se bond lengths are 2.92 Å. In the second Se site, Se is bonded in a distorted body-centered cubic geometry to four equivalent Ir and four equivalent Se atoms.
DOI: 10.17188/1279057
title: Materials Data on LiHg2Os by Materials Project

description: LiOsHg2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Os and ten Hg atoms. All Li–Os bond lengths are 2.84 Å. There are four shorter (2.84 Å) and six longer (3.28 Å) Li–Hg bond lengths. Os is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Hg atoms. All Os–Hg bond lengths are 2.84 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to six equivalent Li, four equivalent Os, and four equivalent Hg atoms. All Hg–Hg bond lengths are 2.84 Å. In the second Hg site, Hg is bonded to four equivalent Li and four equivalent Hg atoms to form distorted edge-sharing HgLi4Hg4 tetrahedra.
DOI: 10.17188/1279058
title: Materials Data on CoReGe2 by Materials Project

description: ReCoGe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded in a distorted body-centered cubic geometry to four equivalent Co and ten Ge atoms. All Re–Co bond lengths are 2.66 Å. There are four shorter (2.66 Å) and six longer (3.07 Å) Re–Ge bond lengths. Co is bonded in a distorted body-centered cubic geometry to four equivalent Re and ten Ge atoms. There are four shorter (2.66 Å) and six longer (3.07 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Re, six equivalent Co, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.66 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Re, four equivalent Co, and four equivalent Ge atoms.
DOI: 10.17188/1279059
title: Materials Data on IrOsW by Materials Project

description: WOsIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a 4-coordinate geometry to four equivalent Os and six equivalent Ir atoms. All W–Os bond lengths are 2.59 Å. All W–Ir bond lengths are 3.00 Å. Os is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Ir atoms. All Os–Ir bond lengths are 2.59 Å. Ir is bonded in a distorted q6 geometry to six equivalent W and four equivalent Os atoms.
DOI: 10.17188/1279060
title: Materials Data on InP2Pb by Materials Project

description: InPbP2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. In3+ is bonded to four equivalent Pb2+ and four equivalent P+2.50- atoms to form distorted InP4Pb4 tetrahedra that share corners with four equivalent PPb4 tetrahedra, edges with six equivalent PPb4 tetrahedra, and edges with twelve equivalent InP4Pb4 tetrahedra. All In–Pb bond lengths are 3.07 Å. All In–P bond lengths are 3.07 Å. Pb2+ is bonded in a distorted body-centered cubic geometry to four equivalent In3+ and four equivalent P+2.50- atoms. All Pb–P bond lengths are 3.07 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to four equivalent Pb2+ atoms to form PPb4 tetrahedra that share corners with four equivalent InP4Pb4 tetrahedra, corners with twelve equivalent PPb4 tetrahedra, and edges with six equivalent InP4Pb4 tetrahedra. In the second P+2.50- site, P+2.50- is bonded to four equivalent In3+ atoms to form corner-sharing PIn4 tetrahedra.
DOI: 10.17188/1279061
title: Materials Data on SrHf2Mo by Materials Project

description: SrHf2Mo 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 four equivalent Mo atoms. All Sr–Hf bond lengths are 3.11 Å. All Sr–Mo bond lengths are 3.11 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sr, four equivalent Hf, and six equivalent Mo atoms. All Hf–Hf bond lengths are 3.11 Å. All Hf–Mo bond lengths are 3.59 Å. In the second Hf site, Hf is bonded to four equivalent Hf and four equivalent Mo atoms to form distorted edge-sharing HfHf4Mo4 tetrahedra. All Hf–Mo bond lengths are 3.11 Å. Mo is bonded in a distorted body-centered cubic geometry to four equivalent Sr and ten Hf atoms.
DOI: 10.17188/1279062
title: Materials Data on KTaPt by Materials Project

description: KTaPt is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent Pt atoms. All K–Ta bond lengths are 2.80 Å. All K–Pt bond lengths are 3.24 Å. Ta is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Pt atoms. All Ta–Pt bond lengths are 2.80 Å. Pt is bonded in a 10-coordinate geometry to six equivalent K and four equivalent Ta atoms.
DOI: 10.17188/1279063
title: Materials Data on Li2GaSb by Materials Project

description: Li2GaSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Sb atoms. All Li–Ga bond lengths are 2.92 Å. All Li–Sb bond lengths are 2.92 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1279064
title: Materials Data on NaIrPb by Materials Project

description: NaIrPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Pb atoms. All Na–Ir bond lengths are 2.81 Å. All Na–Pb bond lengths are 2.81 Å. Ir is bonded to four equivalent Na atoms to form IrNa4 tetrahedra that share corners with four equivalent PbNa4 tetrahedra, corners with twelve equivalent IrNa4 tetrahedra, and edges with six equivalent PbNa4 tetrahedra. Pb is bonded to four equivalent Na atoms to form PbNa4 tetrahedra that share corners with four equivalent IrNa4 tetrahedra, corners with twelve equivalent PbNa4 tetrahedra, and edges with six equivalent IrNa4 tetrahedra.
DOI: 10.17188/1279065
title: Materials Data on KSiTc2 by Materials Project

description: KTc2Si is Fluorite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to four equivalent Tc+1.50+ and four equivalent Si4- atoms. All K–Tc bond lengths are 2.79 Å. All K–Si bond lengths are 2.79 Å. There are two inequivalent Tc+1.50+ sites. In the first Tc+1.50+ site, Tc+1.50+ is bonded to four equivalent Si4- atoms to form corner-sharing TcSi4 tetrahedra. All Tc–Si bond lengths are 2.79 Å. In the second Tc+1.50+ site, Tc+1.50+ is bonded to four equivalent K1+ atoms to form TcK4 tetrahedra that share corners with four equivalent SiK4Tc4 tetrahedra, corners with twelve equivalent TcK4 tetrahedra, and edges with six equivalent SiK4Tc4 tetrahedra. Si4- is bonded to four equivalent K1+ and four equivalent Tc+1.50+ atoms to form distorted SiK4Tc4 tetrahedra that share corners with four equivalent TcK4 tetrahedra, edges with six equivalent TcK4 tetrahedra, and edges with twelve equivalent SiK4Tc4 tetrahedra.
DOI: 10.17188/1279066
title: Materials Data on LiTiRe by Materials Project

description: LiTiRe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to four equivalent Ti and six equivalent Re atoms. All Li–Ti bond lengths are 2.58 Å. All Li–Re bond lengths are 2.98 Å. Ti is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Re atoms. All Ti–Re bond lengths are 2.58 Å. Re is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Ti atoms.
DOI: 10.17188/1279067
title: Materials Data on TcIrOs by Materials Project

description: TcOsIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc3- is bonded in a body-centered cubic geometry to four equivalent Os1- and four equivalent Ir4+ atoms. All Tc–Os bond lengths are 2.56 Å. All Tc–Ir bond lengths are 2.56 Å. Os1- is bonded to four equivalent Tc3- atoms to form OsTc4 tetrahedra that share corners with four equivalent IrTc4 tetrahedra, corners with twelve equivalent OsTc4 tetrahedra, and edges with six equivalent IrTc4 tetrahedra. Ir4+ is bonded to four equivalent Tc3- atoms to form IrTc4 tetrahedra that share corners with four equivalent OsTc4 tetrahedra, corners with twelve equivalent IrTc4 tetrahedra, and edges with six equivalent OsTc4 tetrahedra.
DOI: 10.17188/1279068
title: Materials Data on KSnOs by Materials Project

description: KOsSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded to four equivalent Os and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing KSn6Os4 tetrahedra. All K–Os bond lengths are 2.90 Å. All K–Sn bond lengths are 3.35 Å. Os is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Sn atoms. All Os–Sn bond lengths are 2.90 Å. Sn is bonded in a 10-coordinate geometry to six equivalent K and four equivalent Os atoms.
DOI: 10.17188/1279069
title: Materials Data on HgOsPb2 by Materials Project

description: OsHgPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Os–Pb bond lengths are 3.12 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Hg–Pb bond lengths are 3.12 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Hg atoms.
DOI: 10.17188/1279070
title: Materials Data on HfMnTl by Materials Project

description: HfMnTl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Tl atoms. All Hf–Mn bond lengths are 2.80 Å. All Hf–Tl bond lengths are 2.80 Å. Mn is bonded to four equivalent Hf atoms to form distorted MnHf4 tetrahedra that share corners with four equivalent TlHf4 tetrahedra, corners with twelve equivalent MnHf4 tetrahedra, and edges with six equivalent TlHf4 tetrahedra. Tl is bonded to four equivalent Hf atoms to form distorted TlHf4 tetrahedra that share corners with four equivalent MnHf4 tetrahedra, corners with twelve equivalent TlHf4 tetrahedra, and edges with six equivalent MnHf4 tetrahedra.
DOI: 10.17188/1279071
title: Materials Data on ScHgW2 by Materials Project

description: ScW2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Sc–W bond lengths are 2.87 Å. W is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Hg atoms. All W–Hg bond lengths are 2.87 Å. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent W atoms.
DOI: 10.17188/1279072
title: Materials Data on KMoRu2 by Materials Project

description: KMoRu2 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 Mo and ten Ru atoms. All K–Mo bond lengths are 2.78 Å. There are four shorter (2.78 Å) and six longer (3.21 Å) K–Ru bond lengths. Mo is bonded to four equivalent K and four equivalent Ru atoms to form distorted MoK4Ru4 tetrahedra that share corners with eight equivalent RuK4Ru4 tetrahedra, edges with twelve equivalent MoK4Ru4 tetrahedra, and faces with six equivalent RuK4Ru4 tetrahedra. All Mo–Ru bond lengths are 2.78 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to six equivalent K, four equivalent Mo, and four equivalent Ru atoms. All Ru–Ru bond lengths are 2.78 Å. In the second Ru site, Ru is bonded to four equivalent K and four equivalent Ru atoms to form distorted RuK4Ru4 tetrahedra that share corners with eight equivalent MoK4Ru4 tetrahedra, edges with twelve equivalent RuK4Ru4 tetrahedra, and faces with six equivalent MoK4Ru4 tetrahedra.
DOI: 10.17188/1279073
title: Materials Data on LiTaW2 by Materials Project

description: LiTaW2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Li–W bond lengths are 2.75 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Ta–W bond lengths are 2.75 Å. W is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ta atoms.
DOI: 10.17188/1279074
title: Materials Data on Si2HgTe by Materials Project

description: HgSi2Te is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four mercury molecules and one Si2Te framework. In the Si2Te framework, Si is bonded to four equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing SiTe4 tetrahedra. All Si–Te bond lengths are 3.05 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Si atoms.
DOI: 10.17188/1279075
title: Materials Data on LiPdW2 by Materials Project

description: LiW2Pd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent W and six equivalent Pd atoms. All Li–W bond lengths are 2.69 Å. All Li–Pd bond lengths are 3.11 Å. W is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms. All W–Pd bond lengths are 2.69 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent W atoms.
DOI: 10.17188/1279076
title: Materials Data on LiTc2Pd by Materials Project

description: LiTc2Pd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Tc and six equivalent Pd atoms. All Li–Tc bond lengths are 2.64 Å. All Li–Pd bond lengths are 3.05 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms. All Tc–Pd bond lengths are 2.64 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Tc atoms.
DOI: 10.17188/1279077
title: Materials Data on MgTaZn by Materials Project

description: MgTaZn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ta and four equivalent Zn atoms to form a mixture of distorted corner and face-sharing MgTa6Zn4 tetrahedra. All Mg–Ta bond lengths are 3.08 Å. All Mg–Zn bond lengths are 2.66 Å. Ta is bonded in a 4-coordinate geometry to six equivalent Mg and four equivalent Zn atoms. All Ta–Zn bond lengths are 2.66 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ta atoms.
DOI: 10.17188/1279078
title: Materials Data on LaMgNb2 by Materials Project

description: MgLaNb2 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 eight equivalent Nb atoms. All Mg–Nb bond lengths are 3.05 Å. La is bonded in a body-centered cubic geometry to eight equivalent Nb atoms. All La–Nb bond lengths are 3.05 Å. Nb is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent La atoms.
DOI: 10.17188/1279079
title: Materials Data on NaTaNi by Materials Project

description: NaTaNi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent Ni atoms. All Na–Ta bond lengths are 2.64 Å. All Na–Ni bond lengths are 3.05 Å. Ta is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ni atoms. All Ta–Ni bond lengths are 2.64 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Na and four equivalent Ta atoms.
DOI: 10.17188/1279080
title: Materials Data on LiZrSc by Materials Project

description: LiScZr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to six equivalent Sc and four equivalent Zr atoms. All Li–Sc bond lengths are 3.40 Å. All Li–Zr bond lengths are 2.95 Å. Sc is bonded in a distorted q6 geometry to six equivalent Li and four equivalent Zr atoms. All Sc–Zr bond lengths are 2.95 Å. Zr is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sc atoms.