cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279272
title: Materials Data on Re2RuBr by Materials Project

description: Re2RuBr 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 four equivalent Ru and four equivalent Br atoms. All Re–Ru bond lengths are 2.72 Å. All Re–Br bond lengths are 2.72 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Re and six equivalent Br atoms. All Ru–Br bond lengths are 3.14 Å. Br is bonded in a body-centered cubic geometry to eight equivalent Re and six equivalent Ru atoms.
DOI: 10.17188/1279273
title: Materials Data on Er4Si2S3O7 by Materials Project

description: Er4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.84 Å) and two longer (2.86 Å) Er–S bond lengths. There are a spread of Er–O bond distances ranging from 2.35–2.51 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.75 Å) and one longer (2.78 Å) Er–S bond lengths. There are one shorter (2.27 Å) and two longer (2.42 Å) Er–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SEr4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Er3+ and twelve O2- atoms. There are eight shorter (3.15 Å) and four longer (3.18 Å) S–O bond lengths. In the second S2- site, S2- is bonded to four equivalent Er3+ and two equivalent O2- atoms to form distorted SEr4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Er3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one S2- atom.
DOI: 10.17188/1279274
title: Materials Data on KCaNi2 by Materials Project

description: KCaNi2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All K–Ni bond lengths are 3.05 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ca–Ni bond lengths are 3.05 Å. Ni is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ca atoms.
DOI: 10.17188/1279275
title: Materials Data on VBi(PbO3)2 by Materials Project

description: Pb2BiVO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.36 Å) and two longer (2.50 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.91 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom.
DOI: 10.17188/1279276
title: Materials Data on Mn5V2Pb3O16 by Materials Project

description: Pb3Mn5V2O16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.69 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and corners with three equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.11 Å) and three longer (2.21 Å) Mn–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.20+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Mn+3.20+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.20+ atoms.
DOI: 10.17188/1279277
title: Materials Data on LaCoTc2 by Materials Project

description: LaTc2Co is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All La–Tc bond lengths are 2.79 Å. Tc3- is bonded in a distorted body-centered cubic geometry to four equivalent La3+ and four equivalent Co3+ atoms. All Tc–Co bond lengths are 2.79 Å. Co3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1279278
title: Materials Data on TaCoSn2 by Materials Project

description: TaCoSn2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Co and ten Sn atoms. All Ta–Co bond lengths are 2.91 Å. There are four shorter (2.91 Å) and six longer (3.36 Å) Ta–Sn bond lengths. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Sn atoms. All Co–Sn bond lengths are 2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ta and four equivalent Sn atoms to form distorted edge-sharing SnTa4Sn4 tetrahedra. All Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Ta, four equivalent Co, and four equivalent Sn atoms.
DOI: 10.17188/1279279
title: Materials Data on Mg2PbW by Materials Project

description: Mg2WPb is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent W atoms to form distorted MgW4 tetrahedra that share corners with four equivalent PbMg4W4 tetrahedra, corners with twenty-four MgW4 tetrahedra, edges with six equivalent PbMg4W4 tetrahedra, and faces with four equivalent MgPb4W6 tetrahedra. All Mg–W bond lengths are 2.98 Å. In the second Mg site, Mg is bonded to six equivalent W and four equivalent Pb atoms to form distorted MgPb4W6 tetrahedra that share corners with four equivalent WMg10Pb4 tetrahedra, corners with twelve equivalent PbMg4W4 tetrahedra, corners with eighteen MgW4 tetrahedra, edges with six equivalent WMg10Pb4 tetrahedra, faces with four equivalent PbMg4W4 tetrahedra, and faces with sixteen MgPb4W6 tetrahedra. All Mg–W bond lengths are 3.45 Å. All Mg–Pb bond lengths are 2.98 Å. W is bonded to ten Mg and four equivalent Pb atoms to form distorted WMg10Pb4 tetrahedra that share corners with four equivalent MgPb4W6 tetrahedra, corners with six equivalent WMg10Pb4 tetrahedra, corners with twelve equivalent PbMg4W4 tetrahedra, edges with six equivalent MgPb4W6 tetrahedra, faces with four equivalent PbMg4W4 tetrahedra, and faces with twelve equivalent WMg10Pb4 tetrahedra. All W–Pb bond lengths are 2.98 Å. Pb is bonded to four equivalent Mg and four equivalent W atoms to form distorted PbMg4W4 tetrahedra that share corners with twelve equivalent WMg10Pb4 tetrahedra, corners with sixteen MgW4 tetrahedra, edges with six equivalent MgW4 tetrahedra, edges with twelve equivalent PbMg4W4 tetrahedra, faces with four equivalent MgPb4W6 tetrahedra, and faces with four equivalent WMg10Pb4 tetrahedra.
DOI: 10.17188/1279280
title: Materials Data on Y2FeB by Materials Project

description: Y2FeB crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Fe and six equivalent B atoms to form distorted YFe4B6 tetrahedra that share corners with eighteen YB4 tetrahedra and faces with sixteen YFe4B6 tetrahedra. All Y–Fe bond lengths are 2.79 Å. All Y–B bond lengths are 3.23 Å. In the second Y site, Y is bonded to four equivalent B atoms to form distorted YB4 tetrahedra that share corners with twenty-four YB4 tetrahedra and faces with four equivalent YFe4B6 tetrahedra. All Y–B bond lengths are 2.79 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent B atoms. All Fe–B bond lengths are 2.79 Å. B is bonded in a 8-coordinate geometry to ten Y and four equivalent Fe atoms.
DOI: 10.17188/1279281
title: Materials Data on LaRe2Ag by Materials Project

description: LaRe2Ag crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to ten Re and four equivalent Ag atoms. There are four shorter (2.93 Å) and six longer (3.38 Å) La–Re bond lengths. All La–Ag bond lengths are 2.93 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent La and four equivalent Re atoms to form distorted edge-sharing ReLa4Re4 tetrahedra. All Re–Re bond lengths are 2.93 Å. In the second Re site, Re is bonded in a 4-coordinate geometry to six equivalent La, four equivalent Re, and four equivalent Ag atoms. All Re–Ag bond lengths are 2.93 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Re atoms.
DOI: 10.17188/1279282
title: Materials Data on TaAsPb2 by Materials Project

description: TaPb2As is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Ta–Pb bond lengths are 3.14 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent As atoms. All Pb–As bond lengths are 3.14 Å. As is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.
DOI: 10.17188/1279283
title: Materials Data on InCoSi2 by Materials Project

description: CoInSi2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a distorted body-centered cubic geometry to six equivalent In and eight equivalent Si atoms. All Co–In bond lengths are 3.17 Å. All Co–Si bond lengths are 2.74 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Co and eight equivalent Si atoms. All In–Si bond lengths are 2.74 Å. Si is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent In atoms.
DOI: 10.17188/1279284
title: Materials Data on Ca2CoW by Materials Project

description: Ca2WCo crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent W atoms to form distorted CaW4 tetrahedra that share corners with twenty-four CaW4 tetrahedra and faces with four equivalent CaCo4W6 tetrahedra. All Ca–W bond lengths are 2.95 Å. In the second Ca site, Ca is bonded to six equivalent W and four equivalent Co atoms to form a mixture of distorted face and corner-sharing CaCo4W6 tetrahedra. All Ca–W bond lengths are 3.40 Å. All Ca–Co bond lengths are 2.95 Å. W is bonded in a distorted body-centered cubic geometry to ten Ca and four equivalent Co atoms. All W–Co bond lengths are 2.95 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent W atoms.
DOI: 10.17188/1279285
title: Materials Data on BaRe2Sn by Materials Project

description: BaRe2Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to ten Re and four equivalent Sn atoms. There are four shorter (3.04 Å) and six longer (3.52 Å) Ba–Re bond lengths. All Ba–Sn bond lengths are 3.04 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 4-coordinate geometry to six equivalent Ba, four equivalent Re, and four equivalent Sn atoms. All Re–Re bond lengths are 3.04 Å. All Re–Sn bond lengths are 3.04 Å. In the second Re site, Re is bonded to four equivalent Ba and four equivalent Re atoms to form distorted edge-sharing ReBa4Re4 tetrahedra. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Re atoms.
DOI: 10.17188/1279286
title: Materials Data on ReSnGe by Materials Project

description: ReSnGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded to six equivalent Sn and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing ReSn6Ge4 tetrahedra. All Re–Sn bond lengths are 3.11 Å. All Re–Ge bond lengths are 2.69 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Re and four equivalent Ge atoms. All Sn–Ge bond lengths are 2.69 Å. Ge is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Sn atoms.
DOI: 10.17188/1279287
title: Materials Data on KLiSO4 by Materials Project

description: LiKSO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.16 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.97 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom.
DOI: 10.17188/1279288
title: Materials Data on Na2SrFe by Materials Project

description: Na2SrFe is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to four Sr and four Fe atoms. All Na–Sr bond lengths are 3.31 Å. All Na–Fe bond lengths are 3.31 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Na and six Fe atoms. There are two shorter (3.81 Å) and four longer (3.83 Å) Sr–Fe bond lengths. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Na and six Fe atoms. There are two shorter (3.81 Å) and four longer (3.83 Å) Sr–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six Sr atoms. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six Sr atoms.
DOI: 10.17188/1279289
title: Materials Data on FePbW2 by Materials Project

description: W2FePb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 8-coordinate geometry to four equivalent W, six equivalent Fe, and four equivalent Pb atoms. All W–W bond lengths are 2.78 Å. All W–Fe bond lengths are 3.21 Å. All W–Pb bond lengths are 2.78 Å. In the second W site, W is bonded to four equivalent W and four equivalent Fe atoms to form distorted edge-sharing WFe4W4 tetrahedra. All W–Fe bond lengths are 2.78 Å. Fe is bonded in a distorted body-centered cubic geometry to ten W and four equivalent Pb atoms. All Fe–Pb bond lengths are 2.78 Å. Pb is bonded in a distorted body-centered cubic geometry to four equivalent W and four equivalent Fe atoms.
DOI: 10.17188/1279290
title: Materials Data on Na2MgAlF7 by Materials Project

description: Na2MgAlF7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with six NaF8 hexagonal bipyramids, edges with two equivalent MgF6 octahedra, and edges with four equivalent AlF6 octahedra. There are a spread of Na–F bond distances ranging from 2.45–2.82 Å. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent AlF6 octahedra, edges with four equivalent NaF8 hexagonal bipyramids, edges with two equivalent AlF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–F bond distances ranging from 2.25–2.73 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent AlF6 octahedra, and edges with six NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–50°. There is two shorter (1.98 Å) and four longer (1.99 Å) Mg–F bond length. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with six NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded to three Na1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing FNa3Al tetrahedra. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Al3+ atom.
DOI: 10.17188/1279291
title: Materials Data on SnOs2Ru by Materials Project

description: Os2RuSn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Os2- and four equivalent Sn2+ atoms. All Os–Os bond lengths are 2.75 Å. All Os–Sn bond lengths are 2.75 Å. In the second Os2- site, Os2- is bonded in a 8-coordinate geometry to four equivalent Os2-, four equivalent Ru2+, and six equivalent Sn2+ atoms. All Os–Ru bond lengths are 2.75 Å. All Os–Sn bond lengths are 3.17 Å. Ru2+ is bonded to four equivalent Os2- atoms to form distorted RuOs4 tetrahedra that share corners with twelve equivalent RuOs4 tetrahedra, corners with twelve equivalent SnOs10 tetrahedra, and faces with four equivalent SnOs10 tetrahedra. Sn2+ is bonded to ten Os2- atoms to form distorted SnOs10 tetrahedra that share corners with six equivalent SnOs10 tetrahedra, corners with twelve equivalent RuOs4 tetrahedra, faces with four equivalent RuOs4 tetrahedra, and faces with twelve equivalent SnOs10 tetrahedra.
DOI: 10.17188/1279292
title: Materials Data on La5In3Br by Materials Project

description: La5In3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent In and two equivalent Br atoms. There are a spread of La–In bond distances ranging from 3.36–3.70 Å. Both La–Br bond lengths are 3.14 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent In atoms. All La–In bond lengths are 3.49 Å. In is bonded in a 9-coordinate geometry to nine La atoms. Br is bonded to six equivalent La atoms to form face-sharing BrLa6 octahedra.
DOI: 10.17188/1279293
title: Materials Data on TmCo2 by Materials Project

description: TmCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Tm–Co bond lengths are 2.95 Å. Co is bonded to six equivalent Tm and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoTm6Co6 cuboctahedra. All Co–Co bond lengths are 2.51 Å.
DOI: 10.17188/1279294
title: Materials Data on H2 by Materials Project

description: H2 is Cubic alpha N2-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.
DOI: 10.17188/1279295
title: Materials Data on TaTcPb2 by Materials Project

description: TaTcPb2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Tc and ten Pb atoms. There are a spread of Ta–Tc bond distances ranging from 2.99–3.04 Å. There are a spread of Ta–Pb bond distances ranging from 3.02–3.50 Å. Tc is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Pb atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Tc–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Ta, four equivalent Tc, and four equivalent Pb atoms to form a mixture of distorted face and corner-sharing PbTa6Tc4Pb4 tetrahedra. All Pb–Pb bond lengths are 3.02 Å. In the second Pb site, Pb is bonded to four equivalent Ta and four equivalent Pb atoms to form distorted PbTa4Pb4 tetrahedra that share corners with twelve equivalent PbTa6Tc4Pb4 tetrahedra, edges with twelve equivalent PbTa4Pb4 tetrahedra, and faces with four equivalent PbTa6Tc4Pb4 tetrahedra.
DOI: 10.17188/1279296
title: Materials Data on ZrH by Materials Project

description: ZrH is Zincblende, Sphalerite structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Zr is bonded to four equivalent H atoms to form corner-sharing ZrH4 tetrahedra. All Zr–H bond lengths are 2.07 Å. H is bonded to four equivalent Zr atoms to form corner-sharing HZr4 tetrahedra.