cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684076
title: Materials Data on Li7FeO5F 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: 10.17188/1684077
title: Materials Data on In2Sb by Materials Project

description: In2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five equivalent Sb3- atoms to form InSb5 trigonal bipyramids that share corners with twelve equivalent InSb6 octahedra, corners with eight equivalent InSb5 trigonal bipyramids, edges with six equivalent InSb5 trigonal bipyramids, and faces with six equivalent InSb6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are three shorter (3.11 Å) and two longer (3.36 Å) In–Sb bond lengths. In the second In+1.50+ site, In+1.50+ is bonded to six equivalent Sb3- atoms to form distorted InSb6 octahedra that share corners with twelve equivalent InSb6 octahedra, corners with twelve equivalent InSb5 trigonal bipyramids, edges with six equivalent InSb6 octahedra, faces with two equivalent InSb6 octahedra, and faces with six equivalent InSb5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. All In–Sb bond lengths are 3.53 Å. Sb3- is bonded to eleven In+1.50+ atoms to form a mixture of distorted corner and face-sharing SbIn11 trigonal bipyramids.
DOI: 10.17188/1684078
title: Materials Data on Sr2HCl2 by Materials Project

description: Sr2HCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2HCl2 cluster. Sr is bonded in a linear geometry to one H and one Cl atom. The Sr–H bond length is 2.29 Å. The Sr–Cl bond length is 2.55 Å. H is bonded in a linear geometry to two equivalent Sr atoms. Cl is bonded in a single-bond geometry to one Sr atom.
DOI: 10.17188/1684079
title: Materials Data on EuBr2O by Materials Project

description: EuOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 2-coordinate geometry to two equivalent O and seven Br atoms. Both Eu–O bond lengths are 2.25 Å. There are a spread of Eu–Br bond distances ranging from 3.09–3.40 Å. O is bonded in a bent 120 degrees geometry to two equivalent Eu atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Eu atoms to form a mixture of distorted edge and corner-sharing BrEu4 tetrahedra. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms.
DOI: 10.17188/1684080
title: Materials Data on PH10C2NO4 by Materials Project

description: (CH3)2NH2H2PO4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four dimethylazanium molecules and one H2PO4 sheet oriented in the (0, 1, 0) direction. In the H2PO4 sheet, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.24 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1684081
title: Materials Data on PrAlCu4 by Materials Project

description: PrCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.08 Å) and twelve longer (3.35 Å) Pr–Cu bond lengths. All Pr–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, six equivalent Cu, and three equivalent Al atoms to form distorted CuPr3Al3Cu6 cuboctahedra that share corners with twelve equivalent CuPr4Al2Cu6 cuboctahedra, edges with six equivalent CuPr3Al3Cu6 cuboctahedra, and faces with twenty CuPr3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. All Cu–Al bond lengths are 3.08 Å. In the second Cu site, Cu is bonded to four equivalent Pr, six Cu, and two equivalent Al atoms to form distorted CuPr4Al2Cu6 cuboctahedra that share corners with twenty CuPr3Al3Cu6 cuboctahedra, edges with ten equivalent CuPr4Al2Cu6 cuboctahedra, and faces with sixteen CuPr3Al3Cu6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.69 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.54 Å. Al is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms.
DOI: 10.17188/1684082
title: Materials Data on Sr2NbFeO6 by Materials Project

description: Sr2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.85 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Fe3+ atom.
DOI: 10.17188/1684083
title: Materials Data on ReAg3 by Materials Project

description: ReAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.82 Å) and six longer (3.26 Å) Re–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Ag atoms. All Ag–Ag bond lengths are 2.82 Å. In the second Ag site, Ag is bonded in a distorted body-centered cubic geometry to six equivalent Re and eight equivalent Ag atoms.
DOI: 10.17188/1684084
title: Materials Data on LiFeSiO4 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: 10.17188/1684085
title: Materials Data on H6C2SN4 by Materials Project

description: C2N4H6S crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight amidinothiourea molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.74 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1684086
title: Materials Data on Dy(BrO2)3 by Materials Project

description: Dy(O2Br)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Dy(O2Br)3 sheet oriented in the (0, 1, 0) direction. Dy3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.74 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one Br3+ atom. The O–Br bond length is 1.77 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.
DOI: 10.17188/1684087
title: Materials Data on LiYb3 by Materials Project

description: LiYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Yb atoms to form LiYb12 cuboctahedra that share corners with four equivalent LiYb12 cuboctahedra, corners with eight equivalent YbLi4Yb8 cuboctahedra, edges with eight equivalent LiYb12 cuboctahedra, edges with sixteen equivalent YbLi4Yb8 cuboctahedra, faces with four equivalent LiYb12 cuboctahedra, and faces with fourteen YbLi4Yb8 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.73 Å) Li–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Li and eight Yb atoms to form YbLi4Yb8 cuboctahedra that share corners with twelve equivalent YbLi4Yb8 cuboctahedra, edges with eight equivalent LiYb12 cuboctahedra, edges with sixteen YbLi4Yb8 cuboctahedra, faces with four equivalent LiYb12 cuboctahedra, and faces with fourteen YbLi4Yb8 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.73 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent Li and eight equivalent Yb atoms to form YbLi4Yb8 cuboctahedra that share corners with four equivalent YbLi4Yb8 cuboctahedra, corners with eight equivalent LiYb12 cuboctahedra, edges with twenty-four YbLi4Yb8 cuboctahedra, faces with six equivalent LiYb12 cuboctahedra, and faces with twelve YbLi4Yb8 cuboctahedra.
DOI: 10.17188/1684088
title: Materials Data on TbFeCu by Materials Project

description: TbFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (3.02 Å) and two longer (3.09 Å) Tb–Fe bond lengths. There are four shorter (2.99 Å) and two longer (3.13 Å) Tb–Cu bond lengths. Fe is bonded to six equivalent Tb, two equivalent Fe, and four equivalent Cu atoms to form FeTb6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuTb6Fe4Cu2 cuboctahedra, corners with ten equivalent FeTb6Fe2Cu4 cuboctahedra, edges with six equivalent FeTb6Fe2Cu4 cuboctahedra, faces with six equivalent FeTb6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuTb6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. All Fe–Cu bond lengths are 2.61 Å. Cu is bonded to six equivalent Tb, four equivalent Fe, and two equivalent Cu atoms to form CuTb6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeTb6Fe2Cu4 cuboctahedra, corners with ten equivalent CuTb6Fe4Cu2 cuboctahedra, edges with six equivalent CuTb6Fe4Cu2 cuboctahedra, faces with six equivalent CuTb6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeTb6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å.
DOI: 10.17188/1684089
title: Materials Data on La3OsI3 by Materials Project

description: La3OsI3 is Ilmenite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La is bonded to two equivalent Os and four equivalent I atoms to form a mixture of distorted edge and corner-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. Both La–Os bond lengths are 2.91 Å. There are two shorter (3.33 Å) and two longer (3.47 Å) La–I bond lengths. Os is bonded to six equivalent La atoms to form edge-sharing OsLa6 octahedra. I is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms.
DOI: 10.17188/1684090
title: Materials Data on YTlRh2 by Materials Project

description: YRh2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YRh2Tl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Rh atoms. Both Y–Rh bond lengths are 2.34 Å. Rh is bonded in a linear geometry to one Y and one Tl atom. The Rh–Tl bond length is 2.68 Å. Tl is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1684091
title: Materials Data on ScPaO4 by Materials Project

description: PaScO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.28 Å. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sc–O bond lengths are 2.27 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OSc2Pa2 tetrahedra.
DOI: 10.17188/1684092
title: Materials Data on Cr21(FeC3)2 by Materials Project

description: Cr21(FeC3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. The Cr–Cr bond length is 2.53 Å. Both Cr–C bond lengths are 2.12 Å. In the second Cr site, Cr is bonded in a 4-coordinate geometry to one Fe and three equivalent C atoms. The Cr–Fe bond length is 2.41 Å. All Cr–C bond lengths are 2.08 Å. In the third Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. Fe is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. C is bonded in a 8-coordinate geometry to eight Cr atoms.
DOI: 10.17188/1684093
title: Materials Data on LiFe(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: 10.17188/1684094
title: Materials Data on LiFeSiO4 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: 10.17188/1684095
title: Materials Data on Cs2LiScCl6 by Materials Project

description: Cs2LiScCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All Cs–Cl bond lengths are 3.68 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.69 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.52 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Sc3+ atom.
DOI: 10.17188/1684096
title: Materials Data on CeBr3O7 by Materials Project

description: (Ce(O2Br)3)2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule and one Ce(O2Br)3 ribbon oriented in the (1, 0, 0) direction. In the Ce(O2Br)3 ribbon, Ce is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ce–O bond distances ranging from 1.99–2.47 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one Br atom. The O–Br bond length is 2.13 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.86 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.74 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.76 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.75 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.74 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted water-like geometry to two O atoms. In the second Br site, Br is bonded in a distorted linear geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1684097
title: Materials Data on Rb2AgBiF6 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: 10.17188/1684098
title: Materials Data on Fe5(OF4)2 by Materials Project

description: Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. The Fe–O bond length is 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.09 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.21 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. Both Fe–O bond lengths are 1.89 Å. There are two shorter (2.04 Å) and two longer (2.19 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms.
DOI: 10.17188/1684099
title: Materials Data on Li4Cr2P4H3O16 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: 10.17188/1684100
title: Materials Data on ErPS by Materials Project

description: ErPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Er–P bond lengths are 3.07 Å. There are a spread of Er–S bond distances ranging from 2.75–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Er–P bond lengths. There are a spread of Er–S bond distances ranging from 2.71–2.82 Å. P1- is bonded in a 6-coordinate geometry to four Er3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids.
DOI: 10.17188/1684101
title: Materials Data on VBiO4 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