cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675910
title: Materials Data on Sr2GdCu2RuO8 by Materials Project

description: RuSr2GdCu2O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (2.04 Å) Ru–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.20 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1675911
title: Materials Data on Zr6Pb(OF11)2 by Materials Project

description: Zr6Pb(OF11)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Zr–O bond length is 2.14 Å. There are a spread of Zr–F bond distances ranging from 2.12–2.53 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.08 Å. There are a spread of Zr–F bond distances ranging from 2.11–2.26 Å. Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.57 Å) and three longer (2.67 Å) Pb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1675912
title: Materials Data on K4Ti4I12O by Materials Project

description: K4Ti4OI12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of K–I bond distances ranging from 3.51–4.14 Å. Ti+2.50+ is bonded in a distorted single-bond geometry to one O2- and five I1- atoms. The Ti–O bond length is 2.00 Å. There are a spread of Ti–I bond distances ranging from 2.85–2.92 Å. O2- is bonded in a square co-planar geometry to four equivalent Ti+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ti+2.50+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ti+2.50+ atoms.
DOI: 10.17188/1675913
title: Materials Data on Ca2MgFe(CO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1675914
title: Materials Data on YbNi by Materials Project

description: YbNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.80–3.02 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Yb and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.33 Å.
DOI: 10.17188/1675915
title: Materials Data on KNa2FeO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1675916
title: Materials Data on CaGa2Cu3(RuO6)2 by Materials Project

description: CaCu3Ga2(RuO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent RuO6 octahedra and faces with four equivalent GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.64 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ru5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ru5+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ru5+, one Cu2+, and one Ga3+ atom.
DOI: 10.17188/1675917
title: Materials Data on LiNi(PO3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1675918
title: Materials Data on Cs2CoHgF6 by Materials Project

description: Cs2CoHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CoF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 2.95 Å. Co2+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.88 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.29 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Co2+, and one Hg2+ atom.
DOI: 10.17188/1675919
title: Materials Data on ZrTiCuS4 by Materials Project

description: ZrTiCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent TiS6 octahedra. There are four shorter (2.57 Å) and two longer (2.58 Å) Zr–S bond lengths. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are two shorter (2.48 Å) and four longer (2.49 Å) Ti–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ZrS6 octahedra and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.27 Å) and two longer (2.29 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zr3+, one Ti4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zr3+, two equivalent Ti4+, and one Cu1+ atom.
DOI: 10.17188/1675920
title: Materials Data on MgCu2Pt by Materials Project

description: MgPtCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPtCu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.44 Å. Pt is bonded in a linear geometry to two equivalent Cu atoms. Both Pt–Cu bond lengths are 2.39 Å. Cu is bonded in a linear geometry to one Mg and one Pt atom.
DOI: 10.17188/1675921
title: Materials Data on Mn4Hg3Au by Materials Project

description: Mn4AuHg3 is beta-prime cadmium gold-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to two equivalent Au and six Hg atoms. Both Mn–Au bond lengths are 2.81 Å. There are four shorter (2.86 Å) and two longer (2.93 Å) Mn–Hg bond lengths. In the second Mn site, Mn is bonded in a 8-coordinate geometry to two equivalent Au and six Hg atoms. Both Mn–Au bond lengths are 2.79 Å. There are four shorter (2.89 Å) and two longer (2.98 Å) Mn–Hg bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Au and four Hg atoms. All Mn–Au bond lengths are 2.87 Å. There are two shorter (2.86 Å) and two longer (2.90 Å) Mn–Hg bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Hg atoms. There are six shorter (2.87 Å) and two longer (2.90 Å) Mn–Hg bond lengths. Au is bonded in a 8-coordinate geometry to eight Mn and two equivalent Hg atoms. Both Au–Hg bond lengths are 3.07 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Hg site, Hg is bonded in a 10-coordinate geometry to eight Mn and two equivalent Au atoms. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms.
DOI: 10.17188/1675922
title: Materials Data on U3Ta by Materials Project

description: U3Ta is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded to eight equivalent U and four equivalent Ta atoms to form distorted UU8Ta4 cuboctahedra that share corners with four equivalent TaU12 cuboctahedra, corners with fourteen equivalent UU8Ta4 cuboctahedra, edges with six equivalent TaU12 cuboctahedra, edges with twelve equivalent UU8Ta4 cuboctahedra, faces with four equivalent TaU12 cuboctahedra, and faces with sixteen equivalent UU8Ta4 cuboctahedra. There are a spread of U–U bond distances ranging from 2.78–3.29 Å. There are two shorter (2.98 Å) and two longer (3.17 Å) U–Ta bond lengths. Ta is bonded to twelve equivalent U atoms to form TaU12 cuboctahedra that share corners with six equivalent TaU12 cuboctahedra, corners with twelve equivalent UU8Ta4 cuboctahedra, edges with eighteen equivalent UU8Ta4 cuboctahedra, faces with eight equivalent TaU12 cuboctahedra, and faces with twelve equivalent UU8Ta4 cuboctahedra.
DOI: 10.17188/1675923
title: Materials Data on MnNiSe2 by Materials Project

description: MnNiSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with six equivalent MnSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.47 Å) and two longer (2.48 Å) Mn–Se bond lengths. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent MnSe6 octahedra, edges with six equivalent NiSe6 octahedra, and faces with two equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ni–Se bond distances ranging from 2.49–2.54 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1675925
title: Materials Data on CaPdAu2 by Materials Project

description: CaPdAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaPdAu2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Au atoms. Both Ca–Au bond lengths are 2.64 Å. Pd is bonded in a linear geometry to two equivalent Au atoms. Both Pd–Au bond lengths are 2.62 Å. Au is bonded in a linear geometry to one Ca and one Pd atom.
DOI: 10.17188/1675926
title: Materials Data on CoH2(CN2)2 by Materials Project

description: Co(HNCN)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Co2+ is bonded to six N3- atoms to form edge-sharing CoN6 octahedra. There are two shorter (2.00 Å) and four longer (2.21 Å) Co–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Co2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1675927
title: Materials Data on W2CO by Materials Project

description: W2CO is Tungsten Carbide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W3+ is bonded to three equivalent C4- and three equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing WC3O3 pentagonal pyramids. All W–C bond lengths are 2.19 Å. All W–O bond lengths are 2.39 Å. C4- is bonded to six equivalent W3+ atoms to form distorted edge-sharing CW6 pentagonal pyramids. O2- is bonded in a 6-coordinate geometry to six equivalent W3+ atoms.
DOI: 10.17188/1675928
title: Materials Data on DyB2Os by Materials Project

description: DyOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Dy–B bond distances ranging from 2.62–2.93 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are two shorter (2.25 Å) and four longer (2.27 Å) Os–B bond lengths. B3- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.79 Å) and one longer (1.90 Å) B–B bond length.
DOI: 10.17188/1675929
title: Materials Data on Sc2Ni7 by Materials Project

description: Sc2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sc–Ni bond distances ranging from 2.71–2.99 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sc–Ni bond distances ranging from 2.76–3.21 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.75 Å. In the second Ni site, Ni is bonded to six equivalent Sc and six equivalent Ni atoms to form NiSc6Ni6 cuboctahedra that share corners with twelve equivalent NiSc5Ni7 cuboctahedra, edges with six equivalent NiSc6Ni6 cuboctahedra, and faces with eighteen equivalent NiSc5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four equivalent Sc and eight Ni atoms to form NiSc4Ni8 cuboctahedra that share corners with sixteen NiSc5Ni7 cuboctahedra, edges with ten NiSc5Ni7 cuboctahedra, and faces with ten NiSc4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.41 Å. In the fourth Ni site, Ni is bonded to five Sc and seven Ni atoms to form distorted NiSc5Ni7 cuboctahedra that share corners with seventeen NiSc6Ni6 cuboctahedra, edges with eight NiSc5Ni7 cuboctahedra, and faces with fourteen NiSc6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.37–2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc and nine Ni atoms.
DOI: 10.17188/1675930
title: Materials Data on U3Ga2Si3 by Materials Project

description: U3Ga2Si3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to three U and six Si atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) U–U bond lengths. There are a spread of U–Si bond distances ranging from 2.90–3.19 Å. In the second U site, U is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Ga, and six Si atoms. There are one shorter (2.93 Å) and one longer (3.15 Å) U–Ga bond lengths. There are a spread of U–Si bond distances ranging from 2.93–3.09 Å. In the third U site, U is bonded in a 8-coordinate geometry to one U, two equivalent Ga, and six Si atoms. Both U–Ga bond lengths are 3.09 Å. There are a spread of U–Si bond distances ranging from 2.81–3.30 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Ga–Si bond distances ranging from 2.55–2.99 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to four U, one Ga, and three Si atoms. The Ga–Ga bond length is 2.92 Å. There are one shorter (2.52 Å) and two longer (2.53 Å) Ga–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six U and three Ga atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six U and four Ga atoms. In the third Si site, Si is bonded to six U and two equivalent Ga atoms to form a mixture of distorted edge and corner-sharing SiU6Ga2 hexagonal bipyramids.
DOI: 10.17188/1675932
title: Materials Data on SrTiFeBiO6 by Materials Project

description: SrBiFeTiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.10 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are three shorter (1.87 Å) and three longer (2.15 Å) Ti–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are three shorter (1.99 Å) and three longer (2.11 Å) Fe–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.57 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom.
DOI: 10.17188/1675933
title: Materials Data on In2O3 by Materials Project

description: In2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca 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 a mixture of distorted face, edge, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of In–O bond distances ranging from 2.14–2.31 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of In–O bond distances ranging from 2.18–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids.
DOI: 10.17188/1675934
title: Materials Data on Tc3Os by Materials Project

description: Tc3Os crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded to twelve Tc+2.33- atoms to form a mixture of face, edge, and corner-sharing TcTc12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) Tc–Tc bond lengths. In the second Tc+2.33- site, Tc+2.33- is bonded to nine Tc+2.33- and three equivalent Os7+ atoms to form distorted TcTc9Os3 cuboctahedra that share corners with eighteen equivalent TcTc9Os3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.76 Å. All Tc–Os bond lengths are 2.70 Å. Os7+ is bonded in a 6-coordinate geometry to six equivalent Tc+2.33- atoms.