cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701024
title: Materials Data on NdV2IO9 by Materials Project

description: NdV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.70 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1701025
title: Materials Data on Li4TiMn3(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: 10.17188/1701026
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: 10.17188/1701027
title: Materials Data on AmF3 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: 10.17188/1701028
title: Materials Data on B20H42N4O3 by Materials Project

description: (BH)20(NH4)4(H2O)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, eighty boranediylradical molecules, and twelve water molecules.
DOI: 10.17188/1701030
title: Materials Data on Ca3ScN3 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: 10.17188/1701031
title: Materials Data on AsNO4 by Materials Project

description: AsNO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two AsNO4 frameworks. As5+ is bonded in a 12-coordinate geometry to four equivalent O2- atoms. All As–O bond lengths are 2.27 Å. N3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All N–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one As5+ and one N3+ atom.
DOI: 10.17188/1701032
title: Materials Data on Li2Ti2(PO4)3 by Materials Project

description: Li2Ti2(PO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 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 four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ti+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti+3.50+, and one P5+ atom.
DOI: 10.17188/1701033
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1701034
title: Materials Data on Sr2Nd2TlNi2O9 by Materials Project

description: Sr2Nd2Ni2TlO9 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.77 Å. Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–O bond distances ranging from 1.91–2.27 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.13–3.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Ni+3.50+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form distorted OSr2Tl4 octahedra that share corners with twelve OSr2Tl4 octahedra and edges with twelve OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Tl1+ atom to form distorted OSr4TlNi octahedra that share corners with thirteen OSr4TlNi octahedra, edges with eight OSr2Tl4 octahedra, and faces with four equivalent OSr2Nd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Ni+3.50+ atoms to form distorted OSr2Nd2Ni2 octahedra that share corners with eight OSr2Tl4 octahedra, edges with two equivalent OSr2Nd2Ni2 octahedra, and faces with six OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 4–54°.
DOI: 10.17188/1701035
title: Materials Data on NaV2O4 by Materials Project

description: NaV2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.79 Å. V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaV3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent V+3.50+ atoms.
DOI: 10.17188/1701036
title: Materials Data on Na4XeO14 by Materials Project

description: XeNa4O14 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Xe is bonded in a single-bond geometry to one O atom. The Xe–O bond length is 2.03 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.41 Å) O–O bond length. In the second O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent O atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Xe and two equivalent Na atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and one O atom.
DOI: 10.17188/1701037
title: Materials Data on LiCoO2 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: 10.17188/1701038
title: Materials Data on Rb2LiMnF6 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: 10.17188/1701039
title: Materials Data on VCr3 by Materials Project

description: VCr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms. There are eight shorter (2.49 Å) and six longer (2.88 Å) V–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Cr atoms. All Cr–Cr bond lengths are 2.49 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to six equivalent V and eight equivalent Cr atoms.
DOI: 10.17188/1701040
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.65–3.27 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.65 Å) and two longer (3.04 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted face-sharing PbS6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (3.15 Å) Pb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted SPb5 trigonal bipyramids that share corners with three equivalent SPb5 trigonal bipyramids, edges with two equivalent SPb4 tetrahedra, and edges with three equivalent SPb5 trigonal bipyramids. In the second S2- site, S2- is bonded to four Pb2+ atoms to form SPb4 tetrahedra that share corners with two equivalent SPb4 tetrahedra and edges with four equivalent SPb5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 2-coordinate geometry to six Pb2+ atoms.
DOI: 10.17188/1701041
title: Materials Data on Pd(PbO3)2 by Materials Project

description: Pd(PbO3)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. Pb4+ is bonded to six O2- atoms to form distorted edge-sharing PbO6 pentagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.20–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pb4+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All O–O bond lengths are 2.00 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pd4+, two equivalent Pb4+, and one O2- atom.
DOI: 10.17188/1701043
title: Materials Data on V5CrO12 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: 10.17188/1701044
title: Materials Data on FeOF 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: 10.17188/1701045
title: Materials Data on Eu3(GaP2)2 by Materials Project

description: Eu3(GaP2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with seven EuP6 octahedra, corners with six equivalent GaP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent GaP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Eu–P bond distances ranging from 2.94–3.38 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with ten equivalent EuP6 octahedra, corners with four equivalent GaP4 tetrahedra, edges with two equivalent EuP6 octahedra, edges with four equivalent GaP4 tetrahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Eu–P bond distances ranging from 2.92–3.09 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with eight EuP6 octahedra, corners with two equivalent GaP4 tetrahedra, edges with five EuP6 octahedra, and an edgeedge with one GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–84°. There are a spread of Ga–P bond distances ranging from 2.40–2.47 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent Ga3+ atoms. In the second P3- site, P3- is bonded to four Eu2+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing PEu4Ga2 pentagonal pyramids.
DOI: 10.17188/1701046
title: Materials Data on GaFeN2 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: 10.17188/1701047
title: Materials Data on Li2TiVO4 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: 10.17188/1701048
title: Materials Data on Li4Fe5CoO12 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: 10.17188/1701050
title: Materials Data on GdH2ClO2 by Materials Project

description: Gd(OH)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Gd(OH)2Cl sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.46 Å. Both Gd–Cl bond lengths are 2.95 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Gd3+ atoms.
DOI: 10.17188/1701051
title: Materials Data on EuPaO4 by Materials Project

description: PaEuO4 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 2.31 Å. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.42 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Eu3+ atoms to form a mixture of edge and corner-sharing OEu2Pa2 tetrahedra.
DOI: 10.17188/1701052
title: Materials Data on Ce3NdC8 by Materials Project

description: NdCe3C8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.56 Å) and eight longer (2.76 Å) Nd–C bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Ce–C bond distances ranging from 2.52–2.76 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.52 Å) and eight longer (2.76 Å) Ce–C bond lengths. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Ce3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five Ce3+ and one C+1.50- atom. The C–C bond length is 1.31 Å. In the third C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five Ce3+ and one C+1.50- atom. In the fourth C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one Ce3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1701053
title: Materials Data on TaMo by Materials Project

description: MoTa crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two MoTa sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Ta–Mo bond lengths are 2.77 Å. Mo is bonded in a 4-coordinate geometry to four equivalent Ta atoms.
DOI: 10.17188/1701054
title: Materials Data on BaTiFe3(BiO4)3 by Materials Project

description: BaTiFe3(BiO4)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.11 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are three shorter (1.87 Å) and three longer (2.19 Å) Ti–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are three shorter (1.99 Å) and three longer (2.14 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are three shorter (1.97 Å) and three longer (2.15 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.53 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.59 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.56 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe3+, and two Bi3+ atoms.