cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757375
title: Materials Data on SrVClO3 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: 10.17188/1757376
title: Materials Data on Mn9Zn3O16 by Materials Project

description: Mn9Zn3O16 is Spinel-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Mn+2.89+ sites. In the first Mn+2.89+ site, Mn+2.89+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the second Mn+2.89+ site, Mn+2.89+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.27 Å) Mn–O bond lengths. In the third Mn+2.89+ site, Mn+2.89+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Mn–O bond lengths are 2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Zn–O bond lengths are 2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Zn–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.89+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Mn+2.89+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the third O2- site, O2- is bonded to four Mn+2.89+ atoms to form distorted OMn4 trigonal pyramids that share corners with twelve OMn3Zn trigonal pyramids and edges with three OMn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn+2.89+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with twelve OMn3Zn trigonal pyramids and edges with three OMn4 trigonal pyramids.
DOI: 10.17188/1757377
title: Materials Data on AgH36S8N11O18 by Materials Project

description: Ag(S2O3)4(NH4)9(NO3)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight nitric acid molecules, and four Ag(S2O3)4 clusters. In each Ag(S2O3)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.04 Å. All S–O bond lengths are 1.49 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. 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 single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1757378
title: Materials Data on Rb3RhF6 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: 10.17188/1757380
title: Materials Data on CdHg3 by Materials Project

description: Hg3Cd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Hg and four equivalent Cd atoms. All Hg–Hg bond lengths are 3.29 Å. All Hg–Cd bond lengths are 3.47 Å. In the second Hg site, Hg is bonded in a square co-planar geometry to four equivalent Cd atoms. All Hg–Cd bond lengths are 3.29 Å. Cd is bonded to twelve Hg atoms to form a mixture of distorted face, edge, and corner-sharing CdHg12 cuboctahedra.
DOI: 10.17188/1757381
title: Materials Data on HoH6C6Cl3(O3F2)3 by Materials Project

description: HoH6(CO3)3(CClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chlorodifluoromethane molecules and two HoH6(CO3)3 clusters. In each HoH6(CO3)3 cluster, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.48 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one C3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms.
DOI: 10.17188/1757383
title: Materials Data on GdSi3Ni8 by Materials Project

description: GdNi8Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Gd–Si bond distances ranging from 3.13–3.32 Å. There are five inequivalent Ni+1.12+ sites. In the first Ni+1.12+ site, Ni+1.12+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.55 Å. In the second Ni+1.12+ site, Ni+1.12+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are two shorter (2.35 Å) and one longer (2.38 Å) Ni–Si bond lengths. In the third Ni+1.12+ site, Ni+1.12+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.35–2.49 Å. In the fourth Ni+1.12+ site, Ni+1.12+ is bonded in a distorted rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.58 Å) and two longer (2.67 Å) Ni–Si bond lengths. In the fifth Ni+1.12+ site, Ni+1.12+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.37 Å) and two longer (2.40 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Gd3+, nine Ni+1.12+, and one Si4- atom. The Si–Si bond length is 2.68 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Gd3+ and ten Ni+1.12+ atoms.
DOI: 10.17188/1757384
title: Materials Data on Eu5V3S6O7 by Materials Project

description: Eu5V3S6O7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Eu+2.20+ sites. In the first Eu+2.20+ site, Eu+2.20+ is bonded in a 4-coordinate geometry to two equivalent S2- and four O2- atoms. Both Eu–S bond lengths are 2.98 Å. There are three shorter (2.38 Å) and one longer (2.70 Å) Eu–O bond lengths. In the second Eu+2.20+ site, Eu+2.20+ is bonded in a 9-coordinate geometry to one S2- and four O2- atoms. The Eu–S bond length is 3.16 Å. There are two shorter (2.29 Å) and two longer (2.51 Å) Eu–O bond lengths. In the third Eu+2.20+ site, Eu+2.20+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are two shorter (2.99 Å) and two longer (3.15 Å) Eu–S bond lengths. There are a spread of Eu–O bond distances ranging from 2.44–2.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted linear geometry to four S2- and two O2- atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) V–S bond lengths. There is one shorter (1.82 Å) and one longer (1.85 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.43 Å) and two longer (2.57 Å) V–S bond lengths. Both V–O bond lengths are 1.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Eu+2.20+, two equivalent V5+, and six O2- atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Eu+2.20+ and two equivalent V5+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Eu+2.20+ and two equivalent V5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Eu+2.20+ and two equivalent V5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Eu+2.20+ and one V5+ atom to form a mixture of distorted corner and edge-sharing OEu3V tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.20+, one V5+, and two equivalent S2- atoms. In the third O2- site, O2- is bonded to four Eu+2.20+ and two equivalent S2- atoms to form edge-sharing OEu4S2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.20+ and one V5+ atom.
DOI: 10.17188/1757385
title: Materials Data on Ca9Co(PO4)7 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: 10.17188/1757386
title: Materials Data on FeP2O7 by Materials Project

description: FeP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.18 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. 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 single-bond geometry to one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1757387
title: Materials Data on Li3MnNb4O12 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: 10.17188/1757388
title: Materials Data on NdIn7Cu5 by Materials Project

description: NdCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Nd–Cu bond distances ranging from 3.54–3.68 Å. There are a spread of Nd–In bond distances ranging from 3.18–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Nd, three Cu, and seven In atoms to form a mixture of distorted corner, edge, and face-sharing CuNd2In7Cu3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.72–2.88 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.01 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.78–3.00 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Nd, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Nd, six Cu, and three In atoms. Both In–In bond lengths are 3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Nd, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.00–3.13 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.96 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, five Cu, and five In atoms.
DOI: 10.17188/1757389
title: Materials Data on NiH6C2(SN2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757390
title: Materials Data on Np2SO2 by Materials Project

description: Np2SO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Np3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Np–S bond lengths are 2.76 Å. There are three shorter (2.25 Å) and one longer (2.30 Å) Np–O bond lengths. S2- is bonded to six equivalent Np3+ atoms to form distorted SNp6 octahedra that share corners with twelve equivalent ONp4 tetrahedra, edges with six equivalent SNp6 octahedra, and edges with six equivalent ONp4 tetrahedra. O2- is bonded to four equivalent Np3+ atoms to form ONp4 tetrahedra that share corners with six equivalent SNp6 octahedra, corners with six equivalent ONp4 tetrahedra, edges with three equivalent SNp6 octahedra, and edges with three equivalent ONp4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–51°.
DOI: 10.17188/1757391
title: Materials Data on Cr2HO4 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: 10.17188/1757394
title: Materials Data on K2InGaF6 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: 10.17188/1757395
title: Materials Data on Na2LiYF6 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: 10.17188/1757396
title: Materials Data on Li2Fe(SO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757397
title: Materials Data on Nd2Tm by Materials Project

description: TmNd2 is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Tm and six Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with twelve NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with twelve NdNd9Tm3 cuboctahedra, faces with six equivalent TmNd6Tm6 cuboctahedra, and faces with fourteen NdNd9Tm3 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Nd bond lengths are 3.56 Å. In the second Tm site, Tm is bonded to six equivalent Tm and six Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with seventeen NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with ten NdNd9Tm3 cuboctahedra, faces with six equivalent TmNd6Tm6 cuboctahedra, and faces with seventeen NdNd9Tm3 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Nd bond lengths are 3.56 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Tm and nine equivalent Nd atoms to form NdNd9Tm3 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with nine equivalent NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with fifteen equivalent NdNd9Tm3 cuboctahedra, faces with seven equivalent TmNd6Tm6 cuboctahedra, and faces with twelve equivalent NdNd9Tm3 cuboctahedra. There are six shorter (3.61 Å) and three longer (3.77 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to three equivalent Tm and nine Nd atoms to form NdNd9Tm3 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with fourteen NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with thirteen NdNd9Tm3 cuboctahedra, faces with seven TmNd6Tm6 cuboctahedra, and faces with fifteen NdNd9Tm3 cuboctahedra. There are six shorter (3.61 Å) and three longer (3.77 Å) Nd–Nd bond lengths. In the third Nd site, Nd is bonded to three equivalent Tm and thirteen Nd atoms to form NdNd13Tm3 cuboctahedra that share corners with eleven TmNd6Tm6 cuboctahedra, corners with fourteen NdNd9Tm3 cuboctahedra, edges with four equivalent TmNd6Tm6 cuboctahedra, edges with seventeen NdNd9Tm3 cuboctahedra, faces with ten TmNd6Tm6 cuboctahedra, and faces with twenty-five NdNd9Tm3 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.61–7.22 Å.
DOI: 10.17188/1757398
title: Materials Data on Rb2GaAgCl6 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: 10.17188/1757400
title: Materials Data on Li4Mn5FeO12 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