cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666954
title: Materials Data on Fe(PO3)4 by Materials Project

description: Fe(P2O5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Fe(P2O5)2 framework. In the Fe(P2O5)2 framework, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.13 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 square pyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.63 Å) and one longer (1.73 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a linear geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two P atoms.
DOI: 10.17188/1666955
title: Materials Data on Li3(NiO2)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: 10.17188/1666956
title: Materials Data on NiSe2 by Materials Project

description: NiSe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing NiSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–Se bond lengths are 2.46 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ atoms.
DOI: 10.17188/1666957
title: Materials Data on Cs3PdF5 by Materials Project

description: Cs3PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.40 Å) and eight longer (3.46 Å) Cs–F bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Pd2+ atom.
DOI: 10.17188/1666958
title: Materials Data on LiNiPO4 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: 10.17188/1666959
title: Materials Data on Ba(Cr5S8)2 by Materials Project

description: Ba(Cr5S8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.34–3.60 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.38 Å) and two longer (2.41 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms.
DOI: 10.17188/1666961
title: Materials Data on InGaSb2 by Materials Project

description: InGaSb2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. In3+ is bonded to four equivalent Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra and corners with eight equivalent GaSb4 tetrahedra. All In–Sb bond lengths are 2.85 Å. Ga3+ is bonded to four equivalent Sb3- atoms to form GaSb4 tetrahedra that share corners with four equivalent GaSb4 tetrahedra and corners with eight equivalent InSb4 tetrahedra. All Ga–Sb bond lengths are 2.73 Å. Sb3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing SbIn2Ga2 tetrahedra.
DOI: 10.17188/1666962
title: Materials Data on Ba2YOsO6 by Materials Project

description: Ba2YOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 3.00 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.24 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Os5+ atom.
DOI: 10.17188/1666963
title: Materials Data on La4NiS7 by Materials Project

description: La4NiS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.77–3.18 Å. In the fourth La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.71 Å) and three longer (2.73 Å) La–S bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.28–3.06 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ni2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to four La3+ atoms.
DOI: 10.17188/1666965
title: Materials Data on CsCoNiF6 by Materials Project

description: CsCoNiF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CoF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.11–3.21 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.91 Å) and two longer (1.98 Å) Co–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (1.99 Å) and four longer (2.06 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Ni2+ atom.
DOI: 10.17188/1666966
title: Materials Data on Eu(InSe2)2 by Materials Project

description: Eu(InSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.30 Å) and four longer (3.39 Å) Eu–Se bond lengths. In3+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Eu2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2In2 trigonal pyramids.
DOI: 10.17188/1666967
title: Materials Data on PtC2(SN2)2 by Materials Project

description: PtC2(N2S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PtC2(N2S)2 clusters. Pt2+ is bonded in a 2-coordinate geometry to two N+1.50- and two S2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Pt–N bond length. There are one shorter (2.28 Å) and one longer (2.56 Å) Pt–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Pt2+ and two equivalent S2- atoms. There are one shorter (2.65 Å) and one longer (3.60 Å) N–S bond lengths. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a single-bond geometry to one Pt2+ and one S2- atom. The N–S bond length is 2.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Pt2+, one C4+, and three N+1.50- atoms. In the second S2- site, S2- is bonded in a water-like geometry to one Pt2+ and one C4+ atom.
DOI: 10.17188/1666968
title: Materials Data on CaGaSi by Materials Project

description: CaGaSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing CaSi6 pentagonal pyramids. All Ca–Si bond lengths are 3.26 Å. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ga–Si bond lengths are 2.39 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Ga2+ atoms.
DOI: 10.17188/1666970
title: Materials Data on ZnCoN2 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: 10.17188/1666971
title: Materials Data on BaFeP(O2F)2 by Materials Project

description: BaFeP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.21 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (1.97 Å) and two longer (2.05 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. Both Fe–O bond lengths are 2.01 Å. There is two shorter (1.95 Å) and two longer (2.00 Å) Fe–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom.
DOI: 10.17188/1666972
title: Materials Data on YbAgSn by Materials Project

description: YbAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to six equivalent Ag and three equivalent Sn atoms. There are three shorter (3.12 Å) and three longer (3.41 Å) Yb–Ag bond lengths. All Yb–Sn bond lengths are 3.23 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Yb, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.77 Å. The Ag–Sn bond length is 3.26 Å. Sn is bonded in a 7-coordinate geometry to three equivalent Yb, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.00 Å.
DOI: 10.17188/1666973
title: Materials Data on K(IrO2)4 by Materials Project

description: K(IrO2)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 3.01 Å. Ir+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ir–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ir+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Ir+3.75+ atoms.
DOI: 10.17188/1666974
title: Materials Data on Ca3(GeIr)4 by Materials Project

description: Ca3(IrGe)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Ge atoms. All Ca–Ir bond lengths are 3.15 Å. All Ca–Ge bond lengths are 3.14 Å. Ir is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent Ge atoms. There are one shorter (2.37 Å) and three longer (2.53 Å) Ir–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent Ir atoms.
DOI: 10.17188/1666975
title: Materials Data on Tb2Si3 by Materials Project

description: Tb2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Si atoms to form a mixture of edge and face-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.08–3.34 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.93–2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tb and three Si atoms. All Si–Si bond lengths are 2.32 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms.
DOI: 10.17188/1666976
title: Materials Data on Co3(TeO4)2 by Materials Project

description: (Co6Te4O15)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of two O2 ribbons oriented in the (0, 0, 1) direction and one Co6Te4O15 framework. In each O2 ribbon, O2- is bonded in a linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 2.50 Å. In the Co6Te4O15 framework, there are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Co+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co+2.67+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.67+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co+2.67+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co+2.67+ and one Te4+ atom.
DOI: 10.17188/1666978
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to eight H+0.50+ atoms to form MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.07 Å) and four longer (2.12 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.11 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom.