cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757791
title: Materials Data on PaSi3 by Materials Project

description: PaSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa4+ is bonded to twelve equivalent Si+1.33- atoms to form a mixture of corner and face-sharing PaSi12 cuboctahedra. There are six shorter (2.96 Å) and six longer (2.98 Å) Pa–Si bond lengths. Si+1.33- is bonded in a 10-coordinate geometry to four equivalent Pa4+ and six equivalent Si+1.33- atoms. There are two shorter (2.55 Å) and four longer (2.69 Å) Si–Si bond lengths.
DOI: 10.17188/1757792
title: Materials Data on Ba2FeGe2O7 by Materials Project

description: Ba2FeGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.04 Å. Fe2+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Fe–O bond lengths are 2.04 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one Ge4+ atom.
DOI: 10.17188/1757793
title: Materials Data on Tl2TeSO10 by Materials Project

description: Tl2TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.10–2.76 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.10–2.51 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (2.02 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Tl and one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in an L-shaped geometry to one Tl and one Te atom. In the fourth O site, O is bonded in a water-like geometry to one Tl and one Te atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tl and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Tl and one S atom.
DOI: 10.17188/1757795
title: Materials Data on TbUTe4 by Materials Project

description: UTbTe4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.07–3.22 Å. Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.09–3.28 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent U5+ and two equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing TeTb2U2 trigonal pyramids. In the second Te2- site, Te2- is bonded to two equivalent U5+ and two equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing TeTb2U2 trigonal pyramids. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent U5+ and two equivalent Tb3+ atoms.
DOI: 10.17188/1757796
title: Materials Data on Cr(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: 10.17188/1757798
title: Materials Data on Cs2RbAsI6 by Materials Project

description: Cs2RbAsI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent RbI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.51 Å. Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.49 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent RbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.88 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one As3+ atom.
DOI: 10.17188/1757799
title: Materials Data on Li6AsS5I by Materials Project

description: Li6AsS5I crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–2.44 Å. In the third Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra and corners with six LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. The Li–I bond length is 2.94 Å. In the fourth Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra and corners with six LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.54 Å. The Li–I bond length is 2.91 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra and corners with six LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.54 Å. The Li–I bond length is 2.90 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with six LiS3I tetrahedra. There are a spread of As–S bond distances ranging from 2.18–2.20 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one As5+ atom to form SLi3As tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3As tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. In the second S2- site, S2- is bonded to six Li1+ atoms to form distorted corner-sharing SLi6 octahedra. In the third S2- site, S2- is bonded to three Li1+ and one As5+ atom to form SLi3As tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3As tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. In the fourth S2- site, S2- is bonded to three Li1+ and one As5+ atom to form SLi3As tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3As tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. In the fifth S2- site, S2- is bonded to three Li1+ and one As5+ atom to form SLi3As tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3As tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. I1- is bonded in a 3-coordinate geometry to three Li1+ atoms.
DOI: 10.17188/1757800
title: Materials Data on Na2Cu4P2ClO9 by Materials Project

description: Na2Cu4P2O9Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.88 Å. There are three inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuClO4 trigonal bipyramid. There are two shorter (1.94 Å) and two longer (2.10 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.61 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent CuClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are two shorter (1.87 Å) and four longer (2.25 Å) Cu–O bond lengths. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one Cl1- atom. Both Cu–O bond lengths are 1.96 Å. The Cu–Cl bond length is 2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent CuClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+1.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+1.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu+1.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Cu+1.75+, and one P5+ atom to form distorted corner-sharing ONa2CuP tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form corner-sharing OCu4 tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three Cu+1.75+ atoms.
DOI: 10.17188/1757801
title: Materials Data on BaAlCo4O7 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: 10.17188/1757802
title: Materials Data on BeNF3 by Materials Project

description: BeF2NF crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of four monofluoroamine molecules and two BeF2 ribbons oriented in the (0, 1, 0) direction. In each BeF2 ribbon, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.40–1.54 Å. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.54 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1757803
title: Materials Data on Ni3Pb2SeS by Materials Project

description: Ni3Pb2SeS crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Pb, one Se, and one S atom. There are a spread of Ni–Pb bond distances ranging from 2.85–2.88 Å. The Ni–Se bond length is 2.31 Å. The Ni–S bond length is 2.16 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni, one Se, and one S atom to form distorted corner-sharing PbNi6SeS hexagonal bipyramids. The Pb–Se bond length is 3.17 Å. The Pb–S bond length is 3.22 Å. Se is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.
DOI: 10.17188/1757804
title: Materials Data on DyLuTl2 by Materials Project

description: LuDyTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Lu–Tl bond lengths are 3.26 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.26 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.
DOI: 10.17188/1757806
title: Materials Data on Li3V3P8O29 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: 10.17188/1757807
title: Materials Data on C10S(Cl4O)3 by Materials Project

description: (CCl)8CCl2CSO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two chloromethane molecules, four dichloromethane molecules, and four CSO3Cl2 clusters. In each CSO3Cl2 cluster, C2+ is bonded in a bent 120 degrees geometry to one O2- and one Cl1- atom. The C–O bond length is 1.45 Å. The C–Cl bond length is 1.75 Å. S2- is bonded in a distorted tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.43 Å) and one longer (1.62 Å) S–O bond length. The S–Cl bond length is 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1757808
title: Materials Data on Eu2Sb3 by Materials Project

description: Eu2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.31–4.01 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.30–3.98 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.28–3.48 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.26–3.50 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to six Eu3+ and three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.96–3.43 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. The Sb–Sb bond length is 3.30 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Sb bond lengths. In the fourth Sb2- site, Sb2- is bonded in a 9-coordinate geometry to six Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 3.11 Å. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms.
DOI: 10.17188/1757809
title: Materials Data on Li3Ag3Sn2 by Materials Project

description: LiAg2Li2AgSn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three LiAg2 sheets oriented in the (0, 0, 1) direction and one Li2AgSn2 framework. In each LiAg2 sheet, Li is bonded to four Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.88 Å) Li–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to three equivalent Li atoms. In the second Ag site, Ag is bonded in a distorted single-bond geometry to one Li atom. In the Li2AgSn2 framework, there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Ag and four Sn atoms. The Li–Ag bond length is 2.86 Å. There are one shorter (2.86 Å) and three longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 7-coordinate geometry to three equivalent Ag and four Sn atoms. All Li–Ag bond lengths are 2.88 Å. There are one shorter (2.88 Å) and three longer (2.90 Å) Li–Sn bond lengths. Ag is bonded to four Li atoms to form distorted AgLi4 tetrahedra that share corners with four equivalent SnLi4 tetrahedra, corners with six equivalent AgLi4 tetrahedra, and edges with three equivalent SnLi4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Li atoms. In the second Sn site, Sn is bonded to four Li atoms to form distorted SnLi4 tetrahedra that share corners with four equivalent AgLi4 tetrahedra, corners with six equivalent SnLi4 tetrahedra, and edges with three equivalent AgLi4 tetrahedra.
DOI: 10.17188/1757810
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to two equivalent Li and six equivalent Mg atoms. Both Li–Li bond lengths are 2.84 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Li–Mg bond lengths. Mg is bonded in a 8-coordinate geometry to six equivalent Li atoms.
DOI: 10.17188/1757811
title: Materials Data on Eu3Ho by Materials Project

description: HoEu3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Eu atoms to form HoEu12 cuboctahedra that share corners with six equivalent HoEu12 cuboctahedra, corners with twelve equivalent EuEu8Ho4 cuboctahedra, edges with eighteen equivalent EuEu8Ho4 cuboctahedra, faces with eight equivalent HoEu12 cuboctahedra, and faces with twelve equivalent EuEu8Ho4 cuboctahedra. There are six shorter (3.75 Å) and six longer (3.82 Å) Ho–Eu bond lengths. Eu is bonded to four equivalent Ho and eight equivalent Eu atoms to form EuEu8Ho4 cuboctahedra that share corners with four equivalent HoEu12 cuboctahedra, corners with fourteen equivalent EuEu8Ho4 cuboctahedra, edges with six equivalent HoEu12 cuboctahedra, edges with twelve equivalent EuEu8Ho4 cuboctahedra, faces with four equivalent HoEu12 cuboctahedra, and faces with sixteen equivalent EuEu8Ho4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.74–3.90 Å.
DOI: 10.17188/1757812
title: Materials Data on La2MnGaO6 by Materials Project

description: La2MnGaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Mn3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn3+, and one Ga3+ atom.
DOI: 10.17188/1757813
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two LiMnF4 frameworks. Li1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.91 Å. Mn3+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Mn–F bond lengths are 1.89 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn3+ atom.
DOI: 10.17188/1757814
title: Materials Data on BaReH9 by Materials Project

description: BaReH9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.14 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.67–1.71 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the sixth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom.
DOI: 10.17188/1757815
title: Materials Data on LiCoSiO4 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