cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745314
title: Materials Data on V2P2NO11 by Materials Project

description: (V2P2O11)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one V2P2O11 framework. In the V2P2O11 framework, there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.06 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. 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 VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ and two equivalent O2- atoms. There are one shorter (2.88 Å) and one longer (2.98 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. The O–O bond length is 3.00 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+, one P5+, and one O2- atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom.
DOI: 10.17188/1745315
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a trigonal pyramidal geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.93 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.04 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.92 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.19 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.22 Å. In the seventh Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.88 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.24 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to seven Mg2+ and one Si4- atom. The Si–Si bond length is 2.48 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. The Si–Si bond length is 2.54 Å. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Mg2+ and two Si4- atoms.
DOI: 10.17188/1745316
title: Materials Data on LaFeCuNi3 by Materials Project

description: LaFeNi3Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to three equivalent Fe, twelve equivalent Ni, and three equivalent Cu atoms. All La–Fe bond lengths are 2.93 Å. All La–Ni bond lengths are 3.22 Å. All La–Cu bond lengths are 2.93 Å. Fe is bonded to three equivalent La, six equivalent Ni, and three equivalent Cu atoms to form distorted FeLa3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuLa3Fe3Ni6 cuboctahedra, corners with twelve equivalent NiLa4Fe2Cu2Ni4 cuboctahedra, edges with six equivalent FeLa3Cu3Ni6 cuboctahedra, faces with two equivalent FeLa3Cu3Ni6 cuboctahedra, faces with three equivalent CuLa3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent NiLa4Fe2Cu2Ni4 cuboctahedra. All Fe–Ni bond lengths are 2.45 Å. All Fe–Cu bond lengths are 2.93 Å. Ni is bonded to four equivalent La, two equivalent Fe, four equivalent Ni, and two equivalent Cu atoms to form NiLa4Fe2Cu2Ni4 cuboctahedra that share corners with four equivalent FeLa3Cu3Ni6 cuboctahedra, corners with four equivalent CuLa3Fe3Ni6 cuboctahedra, corners with sixteen equivalent NiLa4Fe2Cu2Ni4 cuboctahedra, edges with ten equivalent NiLa4Fe2Cu2Ni4 cuboctahedra, faces with six equivalent FeLa3Cu3Ni6 cuboctahedra, faces with six equivalent CuLa3Fe3Ni6 cuboctahedra, and faces with ten equivalent NiLa4Fe2Cu2Ni4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.46 Å. Cu is bonded to three equivalent La, three equivalent Fe, and six equivalent Ni atoms to form distorted CuLa3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeLa3Cu3Ni6 cuboctahedra, corners with twelve equivalent NiLa4Fe2Cu2Ni4 cuboctahedra, edges with six equivalent CuLa3Fe3Ni6 cuboctahedra, faces with two equivalent CuLa3Fe3Ni6 cuboctahedra, faces with three equivalent FeLa3Cu3Ni6 cuboctahedra, and faces with eighteen equivalent NiLa4Fe2Cu2Ni4 cuboctahedra.
DOI: 10.17188/1745317
title: Materials Data on DyGa3(BO3)4 by Materials Project

description: DyGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent O2- atoms to form distorted DyO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Dy–O bond lengths are 2.34 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent DyO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.
DOI: 10.17188/1745318
title: Materials Data on Gd2AgRu by Materials Project

description: Gd2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms. All Gd–Ru bond lengths are 3.07 Å. All Gd–Ag bond lengths are 3.07 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1745319
title: Materials Data on Nd2Te4MoO14 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: 10.17188/1745320
title: Materials Data on Li2Ca3N6 by Materials Project

description: Li2Ca3N6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N+1.33- atoms to form distorted face-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.13–2.56 Å. In the second Li1+ site, Li1+ is bonded to six N+1.33- atoms to form distorted face-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.10–2.47 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.45–2.59 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+1.33- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.64 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.31 Å. In the second N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.31 Å. In the third N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.32 Å. In the fourth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. The N–N bond length is 1.30 Å. In the fifth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom. In the sixth N+1.33- site, N+1.33- is bonded in a 7-coordinate geometry to two equivalent Li1+, four Ca2+, and one N+1.33- atom.
DOI: 10.17188/1745321
title: Materials Data on Rb2IO by Materials Project

description: Rb2OI crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted T-shaped geometry to three equivalent O and five equivalent I atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.92–4.30 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to two equivalent O and four equivalent I atoms. There are one shorter (2.67 Å) and one longer (2.85 Å) Rb–O bond lengths. There are two shorter (3.77 Å) and two longer (3.84 Å) Rb–I bond lengths. O is bonded to five Rb atoms to form a mixture of edge and corner-sharing ORb5 trigonal bipyramids. I is bonded in a 9-coordinate geometry to nine Rb atoms.
DOI: 10.17188/1745322
title: Materials Data on Na3MnO3 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: 10.17188/1745323
title: Materials Data on AlSb by Materials Project

description: AlSb crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Al3+ is bonded in a distorted square co-planar geometry to four equivalent Sb3- atoms. All Al–Sb bond lengths are 2.83 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Al3+ atoms.
DOI: 10.17188/1745324
title: Materials Data on NiGeH12(OF)6 by Materials Project

description: NiGe(H2)3(HOF)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen dihydrogen molecules, three germanium element molecules, eighteen hypofluorous acid molecules, and three raney alloy molecules.
DOI: 10.17188/1745325
title: Materials Data on Rb2BaCl4 by Materials Project

description: Rb2BaCl4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.53 Å. Ba2+ is bonded to eight equivalent Cl1- atoms to form distorted edge-sharing BaCl8 hexagonal bipyramids. There are four shorter (3.16 Å) and four longer (3.41 Å) Ba–Cl bond lengths. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Ba2+ atoms.
DOI: 10.17188/1745326
title: Materials Data on Li3V3Cr2O10 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: 10.17188/1745327
title: Materials Data on LuGa2 by Materials Project

description: LuGa2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten equivalent Ga atoms. There are six shorter (3.06 Å) and four longer (3.09 Å) Lu–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Lu and four equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.71 Å.
DOI: 10.17188/1745328
title: Materials Data on Cu6BiSe6 by Materials Project

description: Cu6BiSe6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.37–2.49 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal non-coplanar geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.90 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.50 Å. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.69 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.77–3.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Se2- atom. The Se–Se bond length is 2.55 Å. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu+1.50+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.50+ and two equivalent Bi3+ atoms to form distorted corner-sharing SeCu2Bi2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.50+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Bi3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cu+1.50+, two equivalent Bi3+, and one Se2- atom.
DOI: 10.17188/1745329
title: Materials Data on Sr2CoO4 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: 10.17188/1745331
title: Materials Data on Eu5Si3 by Materials Project

description: Eu5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.40+ sites. In the first Eu+2.40+ site, Eu+2.40+ is bonded to five Si4- atoms to form a mixture of edge, face, and corner-sharing EuSi5 trigonal bipyramids. There are a spread of Eu–Si bond distances ranging from 3.17–3.27 Å. In the second Eu+2.40+ site, Eu+2.40+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Eu–Si bond lengths are 3.16 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Eu+2.40+ and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Eu+2.40+ atoms.
DOI: 10.17188/1745332
title: Materials Data on GdMoBrO4 by Materials Project

description: GdMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.68 Å. There are one shorter (2.93 Å) and two longer (2.95 Å) Gd–Br bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Gd–O bond distances ranging from 2.34–2.88 Å. The Gd–Br bond length is 3.02 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.40–3.62 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.16 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.41 Å) and one longer (3.44 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.36 Å) and one longer (3.47 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ and nine O2- atoms.
DOI: 10.17188/1745333
title: Materials Data on LaCe(Mo3S4)4 by Materials Project

description: CeLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.78 Å) and six longer (3.01 Å) Ce–S bond lengths. La3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.82 Å) and six longer (3.04 Å) La–S bond lengths. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+ and three Mo+2.17+ atoms.
DOI: 10.17188/1745334
title: Materials Data on CuP4S3Br by Materials Project

description: CuBrP4S3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules and four CuBr clusters. In each CuBr cluster, Cu1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both Cu–Br bond lengths are 2.48 Å. Br1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms.
DOI: 10.17188/1745335
title: Materials Data on Li3Mn3(PO4)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: 10.17188/1745336
title: Materials Data on Zr(MnN)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