cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277710
title: Materials Data on CaFeClO2 by Materials Project

description: CaFeO2Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three O2- and one Cl1- atom to form distorted CaClO3 tetrahedra that share corners with two equivalent CaClO3 tetrahedra and corners with four equivalent FeO4 tetrahedra. There are two shorter (2.19 Å) and one longer (2.23 Å) Ca–O bond lengths. The Ca–Cl bond length is 2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three Cl1- atoms. There are one shorter (2.21 Å) and one longer (2.23 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.78–2.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- and two equivalent Cl1- atoms. There is one shorter (1.77 Å) and one longer (1.85 Å) Fe–O bond length. There are one shorter (2.43 Å) and one longer (2.52 Å) Fe–Cl bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent CaClO3 tetrahedra. There is two shorter (1.91 Å) and two longer (1.96 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Fe3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ca2+ atoms.
DOI: 10.17188/1277711
title: Materials Data on CuMoF6 (SG:2) 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: 10.17188/1277712
title: Materials Data on RbNa2NiO2 (SG:139) 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: 10.17188/1277713
title: Materials Data on Ca3Cu3(PO4)4 by Materials Project

description: Ca3Cu3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.29 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Cu2+, and one P5+ atom to form distorted corner-sharing OCa2CuP tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1277714
title: Materials Data on O2 by Materials Project

description: O2 is alpha oxygen structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1277715
title: Materials Data on Na2Nd2Ti3O10 by Materials Project

description: Na2Nd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with eight equivalent NdO12 cuboctahedra, faces with five equivalent NdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.52–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two Ti4+ atoms.
DOI: 10.17188/1277716
title: Materials Data on PS by Materials Project

description: PS1 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetraphosphorous tetrasulfide molecules. there are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a distorted L-shaped geometry to one P2- and two S2+ atoms. The P–P bond length is 2.39 Å. Both P–S bond lengths are 2.12 Å. In the second P2- site, P2- is bonded in a distorted L-shaped geometry to one P2- and two S2+ atoms. Both P–S bond lengths are 2.12 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a water-like geometry to two equivalent P2- atoms. In the second S2+ site, S2+ is bonded in a water-like geometry to two equivalent P2- atoms. In the third S2+ site, S2+ is bonded in a water-like geometry to two P2- atoms.
DOI: 10.17188/1277717
title: Materials Data on BaY2ZnO5 by Materials Project

description: BaY2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.32–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.31–2.41 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Y3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OBa3Y2Zn octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Y3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Zn2+ atom.
DOI: 10.17188/1277718
title: Materials Data on Kr by Materials Project

description: Kr is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four krypton molecules. Kr is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1277719
title: Materials Data on Eu3(AsPd)4 by Materials Project

description: Eu3(PdAs)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to eight Pd and six As atoms. There are a spread of Eu–Pd bond distances ranging from 3.33–3.39 Å. There are four shorter (3.21 Å) and two longer (3.31 Å) Eu–As bond lengths. In the second Eu site, Eu is bonded to four equivalent Pd and eight equivalent As atoms to form a mixture of face and edge-sharing EuAs8Pd4 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.22 Å) Eu–Pd bond lengths. All Eu–As bond lengths are 3.29 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Eu and three As atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded to four equivalent Eu, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted face and corner-sharing PdEu4As4Pd4 cuboctahedra. All Pd–Pd bond lengths are 3.02 Å. There are two shorter (2.58 Å) and two longer (2.59 Å) Pd–As bond lengths. In the third Pd site, Pd is bonded to four equivalent Eu, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted face and corner-sharing PdEu4As4Pd4 cuboctahedra. All Pd–As bond lengths are 2.66 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four equivalent Eu and five Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Eu, two equivalent Pd, and one As atom. The As–As bond length is 2.59 Å.
DOI: 10.17188/1277720
title: Materials Data on Ba2NdSbO6 by Materials Project

description: Ba2NdSbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NdO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.32 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Nd–O bond lengths are 2.34 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Sb5+ atom.
DOI: 10.17188/1277721
title: Materials Data on Ba2Pd(OF)2 by Materials Project

description: Ba2PdO2F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ba–O bond lengths are 2.85 Å. All Ba–F bond lengths are 2.67 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form OBa4Pd2 octahedra that share corners with two equivalent OBa4Pd2 octahedra, corners with twelve equivalent FBa4 tetrahedra, edges with two equivalent OBa4Pd2 octahedra, edges with two equivalent FBa4 tetrahedra, and faces with four equivalent OBa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve equivalent OBa4Pd2 octahedra, corners with four equivalent FBa4 tetrahedra, edges with two equivalent OBa4Pd2 octahedra, and edges with four equivalent FBa4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–66°.
DOI: 10.17188/1277722
title: Materials Data on CoCuP2O7 (SG:1) 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: 10.17188/1277723
title: Materials Data on NaAl(SiO3)2 by Materials Project

description: NaAlSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Al3+, and one Si4+ atom.
DOI: 10.17188/1277724
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1277725
title: Materials Data on RbTi2(PO4)3 by Materials Project

description: RbTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.89 Å) and six longer (3.44 Å) Rb–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–35°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1277726
title: Materials Data on UI4 by Materials Project

description: UI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two UI4 ribbons oriented in the (0, 0, 1) direction. U4+ is bonded to six I1- atoms to form distorted edge-sharing UI6 pentagonal pyramids. There are a spread of U–I bond distances ranging from 2.89–3.13 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one U4+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent U4+ atoms.
DOI: 10.17188/1277727
title: Materials Data on YNiBC by Materials Project

description: YNiBC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing YC5 square pyramids. There are one shorter (2.44 Å) and four longer (2.54 Å) Y–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to five equivalent Y3+ and one B3- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CY5B octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1277728
title: Materials Data on BaCu(Si2O5)2 by Materials Project

description: BaCuSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.96 Å) Ba–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Si4+ atom.
DOI: 10.17188/1277729
title: Materials Data on In2Se3 by Materials Project

description: In2Se3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent InSe5 trigonal bipyramids, and an edgeedge with one InSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.60–2.68 Å. In the second In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent InSe4 tetrahedra, an edgeedge with one InSe4 tetrahedra, and edges with two equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.64–2.97 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In3+ atoms.