cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313047
title: Materials Data on CsAg5Te3 by Materials Project

description: CsAg5Te3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are four shorter (3.96 Å) and four longer (3.98 Å) Cs–Te bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Ag1+ and four Te2- atoms to form distorted face-sharing AgAg4Te4 tetrahedra. All Ag–Ag bond lengths are 3.20 Å. There are two shorter (2.83 Å) and two longer (3.06 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Te2- atoms. There are one shorter (2.93 Å) and two longer (3.18 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and two longer (2.94 Å) Ag–Te bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.79–3.05 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.
DOI: 10.17188/1313048
title: Materials Data on V2B3 by Materials Project

description: V2B3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.30–2.36 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.21–2.32 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent V+4.50+ and three B3- atoms. There is two shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six V+4.50+ and three B3- atoms. Both B–B bond lengths are 1.76 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven V+4.50+ and two equivalent B3- atoms.
DOI: 10.17188/1313049
title: Materials Data on In2(SO4)3 by Materials Project

description: In2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom.
DOI: 10.17188/1313050
title: Materials Data on YRh2 by Materials Project

description: YRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Y–Rh bond lengths are 3.14 Å. Rh is bonded to six equivalent Y and six equivalent Rh atoms to form a mixture of edge, face, and corner-sharing RhY6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.68 Å.
DOI: 10.17188/1313051
title: Materials Data on La(PdO2)2 by Materials Project

description: LaPd2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) La–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent La2+ and two equivalent Pd3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Pd2 tetrahedra.
DOI: 10.17188/1313052
title: Materials Data on Tm2Fe2Si2C by Materials Project

description: Tm2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Tm–Si bond lengths. Both Tm–C bond lengths are 2.53 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.27 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Tm3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.66 Å. C4- is bonded to four equivalent Tm3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CTm4Fe2 octahedra.
DOI: 10.17188/1313053
title: Materials Data on NaAlO2 by Materials Project

description: NaAlO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra and corners with eight equivalent AlO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.39 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Al3+ atoms to form distorted corner-sharing ONa2Al2 trigonal pyramids.
DOI: 10.17188/1313055
title: Materials Data on LaB2Pt2C by Materials Project

description: LaPt2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a distorted square co-planar geometry to four equivalent C4- atoms. All La–C bond lengths are 2.76 Å. Pt2- is bonded to four equivalent B3+ atoms to form a mixture of distorted corner and edge-sharing PtB4 tetrahedra. All Pt–B bond lengths are 2.29 Å. B3+ is bonded in a distorted single-bond geometry to four equivalent Pt2- and one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded in a distorted linear geometry to four equivalent La2+ and two equivalent B3+ atoms.
DOI: 10.17188/1313056
title: Materials Data on CoPt3 by Materials Project

description: Pt3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co2+ is bonded to twelve equivalent Pt+0.67- atoms to form CoPt12 cuboctahedra that share corners with twelve equivalent CoPt12 cuboctahedra, edges with twenty-four equivalent PtCo4Pt8 cuboctahedra, faces with six equivalent CoPt12 cuboctahedra, and faces with twelve equivalent PtCo4Pt8 cuboctahedra. All Co–Pt bond lengths are 2.75 Å. Pt+0.67- is bonded to four equivalent Co2+ and eight equivalent Pt+0.67- atoms to form distorted PtCo4Pt8 cuboctahedra that share corners with twelve equivalent PtCo4Pt8 cuboctahedra, edges with eight equivalent CoPt12 cuboctahedra, edges with sixteen equivalent PtCo4Pt8 cuboctahedra, faces with four equivalent CoPt12 cuboctahedra, and faces with fourteen equivalent PtCo4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å.
DOI: 10.17188/1313057
title: Materials Data on SmNi2B2C by Materials Project

description: SmNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Sm–C bond lengths are 2.57 Å. Ni1+ is bonded to four equivalent B atoms to form NiB4 tetrahedra that share corners with four equivalent CSm4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Ni–B bond lengths are 2.10 Å. B is bonded in a distorted single-bond geometry to four equivalent Ni1+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded to four equivalent Sm2+ and two equivalent B atoms to form distorted CSm4B2 octahedra that share corners with four equivalent CSm4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CSm4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313058
title: Materials Data on ScGeRu by Materials Project

description: ScRuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ru and five Ge atoms. There are two shorter (2.98 Å) and four longer (3.01 Å) Sc–Ru bond lengths. There are four shorter (2.76 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Ru is bonded in a 10-coordinate geometry to six equivalent Sc and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.66 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ru atoms.
DOI: 10.17188/1313059
title: Materials Data on ScSiPt by Materials Project

description: ScPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.88–3.15 Å. Pt2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PtSi4 trigonal pyramids. There are a spread of Pt–Si bond distances ranging from 2.45–2.60 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Sc2+ and four equivalent Pt2+ atoms.
DOI: 10.17188/1313060
title: Materials Data on Ti3Se4 by Materials Project

description: Ti3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti+2.67+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Ti+2.67+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ti+2.67+ atoms.
DOI: 10.17188/1313061
title: Materials Data on HgSeO3 by Materials Project

description: HgSeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form distorted corner-sharing HgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Hg–O bond distances ranging from 2.11–2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.77 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one Se4+ atom.
DOI: 10.17188/1313078
title: Materials Data on KAlAs2O7 by Materials Project

description: KAlAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with six AsO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.30 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with six AsO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with three equivalent AlO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with three equivalent AlO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one As5+ atom.
DOI: 10.17188/1313079
title: Materials Data on LaNiSb by Materials Project

description: LaNiSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La2+ is bonded to six equivalent Sb3- atoms to form a mixture of edge, face, and corner-sharing LaSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. All La–Sb bond lengths are 3.31 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent La2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1313080
title: Materials Data on U2Si4Mo3 by Materials Project

description: U2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded to seven Si4- atoms to form distorted USi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent USi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent USi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent USi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of U–Si bond distances ranging from 2.81–2.96 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent USi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent USi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent USi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Mo–Si bond distances ranging from 2.51–2.63 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent USi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent USi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Si bond distances ranging from 2.63–2.68 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.58 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1313081
title: Materials Data on Ba2UCuO6 by Materials Project

description: Ba2UCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent CuO6 octahedra. There are four shorter (2.91 Å) and eight longer (3.07 Å) Ba–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.11 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.52 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one U6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4UCu octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1313082
title: Materials Data on NaLaMgTeO6 by Materials Project

description: NaMgLaTeO6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.94 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Mg2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, two equivalent La3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Te6+ atom.
DOI: 10.17188/1313083
title: Materials Data on HoCoC2 by Materials Project

description: HoCoC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.63 Å) and four longer (2.64 Å) Ho–C bond lengths. Co2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.93 Å) and two longer (1.98 Å) Co–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Ho3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1313084
title: Materials Data on HfNiSn by Materials Project

description: HfNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. All Hf–Ni bond lengths are 2.65 Å. All Hf–Sn bond lengths are 3.06 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.65 Å. Sn is bonded in a distorted q6 geometry to six equivalent Hf and four equivalent Ni atoms.
DOI: 10.17188/1313085
title: Materials Data on ZrNiSn by Materials Project

description: ZrNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. All Zr–Ni bond lengths are 2.67 Å. All Zr–Sn bond lengths are 3.08 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.67 Å. Sn is bonded in a distorted q6 geometry to six equivalent Zr and four equivalent Ni atoms.