cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316955
title: Materials Data on Sc3Co2Si3 by Materials Project

description: Sc3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ScSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.70–3.05 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.90 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ScSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ScSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Co2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1316956
title: Materials Data on Sc2CoSi2 by Materials Project

description: Sc2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent ScSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Sc–Si bond distances ranging from 2.70–2.92 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.87 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.28–2.40 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to five Sc3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1316957
title: Materials Data on U3(SiNi)4 by Materials Project

description: U3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.99 Å. In the second U3+ site, U3+ is bonded to six Si4- atoms to form distorted USi6 pentagonal pyramids that share corners with four equivalent USi6 pentagonal pyramids, corners with eight equivalent NiSi4 tetrahedra, edges with two equivalent USi6 pentagonal pyramids, edges with four equivalent NiSi4 tetrahedra, and faces with two equivalent USi6 pentagonal pyramids. There are two shorter (2.97 Å) and four longer (2.99 Å) U–Si bond lengths. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent USi6 pentagonal pyramids, corners with four equivalent NiSi4 tetrahedra, edges with four equivalent USi6 pentagonal pyramids, and edges with four equivalent NiSi4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.35 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+ and five Ni+1.75+ atoms.
DOI: 10.17188/1316958
title: Materials Data on C by Materials Project

description: C crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.42 Å. In the second C site, C is bonded in a 3-coordinate geometry to three equivalent C atoms.
DOI: 10.17188/1316959
title: Materials Data on SrTa2H2O7 by Materials Project

description: H2SrTa2O7 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two H2SrTa2O7 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.82 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ta–O bond distances ranging from 1.89–2.08 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1316961
title: Materials Data on ScClO by Materials Project

description: ScOCl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ScOCl sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Cl1- atoms. The Sc–O bond length is 1.78 Å. All Sc–Cl bond lengths are 2.69 Å. O2- is bonded in a single-bond geometry to one Sc3+ atom. Cl1- is bonded to four equivalent Sc3+ atoms to form a mixture of corner and edge-sharing ClSc4 tetrahedra.
DOI: 10.17188/1316962
title: Materials Data on Na2ZrO3 by Materials Project

description: Na2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.41 Å) and four longer (2.42 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ZrO6 octahedra, edges with four ZrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are two shorter (2.32 Å) and four longer (2.57 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ZrO6 octahedra, edges with four ZrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent ZrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zr–O bond distances ranging from 2.14–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent ZrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are four shorter (2.14 Å) and two longer (2.17 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Zr4+ atoms to form a mixture of edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1316963
title: Materials Data on H2O by Materials Project

description: H2O crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of four hydrogen molecules and two H7O4 sheets oriented in the (0, 1, 0) direction. In each H7O4 sheet, there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one H1+ and two equivalent O2- atoms. The H–H bond length is 1.27 Å. Both H–O bond lengths are 1.23 Å. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and four equivalent O2- atoms. All H–O bond lengths are 1.62 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a distorted T-shaped geometry to four H1+ atoms.
DOI: 10.17188/1316964
title: Materials Data on C by Materials Project

description: C is rhombohedral graphite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.43 Å.
DOI: 10.17188/1316965
title: Materials Data on Ba2Si by Materials Project

description: Ba2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (3.38 Å) and two longer (3.62 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing BaSi4 tetrahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.42 Å. Si4- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.
DOI: 10.17188/1316966
title: Materials Data on Y(Re2Si)2 by Materials Project

description: Y(Re2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to twelve equivalent Re and six equivalent Si atoms. There are four shorter (3.23 Å) and eight longer (3.35 Å) Y–Re bond lengths. There are four shorter (3.02 Å) and two longer (3.05 Å) Y–Si bond lengths. Re is bonded to three equivalent Y, six equivalent Re, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReY3Re6Si3 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.60–2.83 Å. There are one shorter (2.45 Å) and two longer (2.56 Å) Re–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Re atoms.
DOI: 10.17188/1316967
title: Materials Data on SrAs3 by Materials Project

description: SrAs3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine As+0.67- atoms. There are a spread of Sr–As bond distances ranging from 3.15–3.54 Å. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two As+0.67- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a distorted tetrahedral geometry to one Sr2+ and three As+0.67- atoms. The As–As bond length is 2.52 Å.
DOI: 10.17188/1316968
title: Materials Data on Ba2Sb by Materials Project

description: Ba2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are one shorter (3.54 Å) and four longer (3.85 Å) Ba–Sb bond lengths. In the second Ba site, Ba is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Ba–Sb bond lengths are 3.67 Å. Sb is bonded in a 9-coordinate geometry to nine Ba atoms.
DOI: 10.17188/1316969
title: Materials Data on Ba5Sb3 by Materials Project

description: Ba5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–4.19 Å. In the second Ba site, Ba is bonded to six equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ba–Sb bond lengths are 3.70 Å. Sb is bonded in a 9-coordinate geometry to nine Ba atoms.
DOI: 10.17188/1316970
title: Materials Data on WN by Materials Project

description: NW1 is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing WN6 pentagonal pyramids. All W–N bond lengths are 2.21 Å. N3- is bonded to six equivalent W3+ atoms to form a mixture of distorted corner, edge, and face-sharing NW6 pentagonal pyramids.
DOI: 10.17188/1316971
title: Materials Data on K2Pd3S4 by Materials Project

description: K2Pd3S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.46–3.67 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. S2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Pd2+ atoms.
DOI: 10.17188/1316972
title: Materials Data on K3SbS4 by Materials Project

description: K3SbS4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two K3SbS4 frameworks. K1+ is bonded in a 8-coordinate geometry to four equivalent S2- atoms. All K–S bond lengths are 3.22 Å. Sb5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sb–S bond lengths are 2.38 Å. S2- is bonded to three equivalent K1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SK3Sb trigonal pyramids.
DOI: 10.17188/1316973
title: Materials Data on Li2CeP2 by Materials Project

description: Li2CeP2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent LiP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent LiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are three shorter (2.59 Å) and one longer (2.60 Å) Li–P bond lengths. Ce4+ is bonded to six equivalent P3- atoms to form CeP6 octahedra that share corners with twelve equivalent LiP4 tetrahedra, edges with six equivalent CeP6 octahedra, and edges with six equivalent LiP4 tetrahedra. All Ce–P bond lengths are 2.85 Å. P3- is bonded to four equivalent Li1+ and three equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing PLi4Ce3 pentagonal bipyramids.
DOI: 10.17188/1316974
title: Materials Data on Fe5B2P by Materials Project

description: Fe5PB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Fe, three equivalent B, and two equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing FeFe2B3P2 trigonal bipyramids. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.15 Å) and one longer (2.16 Å) Fe–B bond lengths. Both Fe–P bond lengths are 2.33 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to eight equivalent Fe, four equivalent B, and two equivalent P atoms. All Fe–B bond lengths are 2.17 Å. Both Fe–P bond lengths are 2.58 Å. B is bonded in a 9-coordinate geometry to eight Fe and one B atom. The B–B bond length is 1.84 Å. P is bonded in a 10-coordinate geometry to ten Fe atoms.
DOI: 10.17188/1316975
title: Materials Data on LiBeP by Materials Project

description: LiBeP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent BeP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent BeP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.58 Å) and four longer (2.67 Å) Li–P bond lengths. Be2+ is bonded to four equivalent P3- atoms to form BeP4 tetrahedra that share corners with four equivalent BeP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent BeP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Be–P bond lengths are 2.23 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Be2+ atoms.
DOI: 10.17188/1316976
title: Materials Data on NbCrSi by Materials Project

description: CrNbSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 square pyramids that share corners with ten equivalent NbSi5 square pyramids, corners with six equivalent CrSi4 tetrahedra, edges with six equivalent NbSi5 square pyramids, and edges with six equivalent CrSi4 tetrahedra. There are four shorter (2.62 Å) and one longer (2.69 Å) Nb–Si bond lengths. Cr2+ is bonded to four Si4- atoms to form distorted CrSi4 tetrahedra that share corners with six equivalent NbSi5 square pyramids, corners with ten equivalent CrSi4 tetrahedra, edges with six equivalent NbSi5 square pyramids, and edges with two equivalent CrSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Cr–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nb2+ and six equivalent Cr2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Nb2+ and three equivalent Cr2+ atoms.
DOI: 10.17188/1316977
title: Materials Data on VCu3Te4 by Materials Project

description: Cu3VTe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. V5+ is bonded to four equivalent Te2- atoms to form VTe4 tetrahedra that share edges with six equivalent CuTe4 tetrahedra. All V–Te bond lengths are 2.58 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with eight equivalent CuTe4 tetrahedra and edges with two equivalent VTe4 tetrahedra. All Cu–Te bond lengths are 2.57 Å. Te2- is bonded to one V5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeVCu3 tetrahedra.
DOI: 10.17188/1316978
title: Materials Data on NbCu3Te4 by Materials Project

description: Cu3NbTe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent Te2- atoms to form NbTe4 tetrahedra that share edges with six equivalent CuTe4 tetrahedra. All Nb–Te bond lengths are 2.67 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with eight equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. Te2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeNbCu3 tetrahedra.
DOI: 10.17188/1316979
title: Materials Data on LiGe by Materials Project

description: Ge(Li) crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to seven equivalent Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.69–3.16 Å. Ge is bonded in a 10-coordinate geometry to seven equivalent Li and three equivalent Ge atoms. There are two shorter (2.57 Å) and one longer (2.67 Å) Ge–Ge bond lengths.
DOI: 10.17188/1316980
title: Materials Data on LiZnSb by Materials Project

description: LiZnSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form distorted LiSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with nine equivalent ZnSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, edges with three equivalent ZnSb4 tetrahedra, faces with two equivalent LiSb6 octahedra, and faces with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.03 Å) and three longer (3.28 Å) Li–Sb bond lengths. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine equivalent LiSb6 octahedra, corners with twelve equivalent ZnSb4 tetrahedra, edges with three equivalent LiSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.71 Å) and one longer (2.77 Å) Zn–Sb bond lengths. Sb3- is bonded in a 10-coordinate geometry to six equivalent Li1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1316981
title: Materials Data on CaGa2 by Materials Project

description: CaGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ga atoms to form a mixture of face and edge-sharing CaGa12 cuboctahedra. All Ca–Ga bond lengths are 3.31 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.48 Å.