cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737234
title: Materials Data on LiCe(PO3)4 by Materials Project

description: LiCe(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ce3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ce3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+ and one P5+ atom.
DOI: 10.17188/1737235
title: Materials Data on Ba2V2FeO9 by Materials Project

description: Ba2V2FeO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.20 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.24 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.70 Å) and two longer (1.79 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.85 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one V, and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one V atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one V atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and two equivalent Fe atoms. In the seventh O site, O is bonded in a water-like geometry to one Ba and two equivalent Fe atoms.
DOI: 10.17188/1737236
title: Materials Data on KNaAs6(PbO3)8 by Materials Project

description: KNaAs6(PbO3)8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.08 Å. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.07 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.84 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.84 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.07 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.06 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Pb2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom.
DOI: 10.17188/1737237
title: Materials Data on CsCa(SeO4)3 by Materials Project

description: CsCa(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to thirteen O atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.70 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with seven SeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the third Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ca, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom.
DOI: 10.17188/1737238
title: Materials Data on Li2Cr(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: 10.17188/1737239
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1737240
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: 10.17188/1737242
title: Materials Data on NaAlCO5 by Materials Project

description: NaAlCO5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share edges with two equivalent NaO6 octahedra and edges with four equivalent AlO6 octahedra. There are two shorter (2.46 Å) and four longer (2.58 Å) Na–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four equivalent NaO6 octahedra. There is four shorter (1.85 Å) and two longer (2.03 Å) Al–O bond length. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Al, and one C atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Al atoms.
DOI: 10.17188/1737243
title: Materials Data on NaCaO3 by Materials Project

description: NaCaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one CaO3 framework. In the CaO3 framework, Ca is bonded to six equivalent O atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.25 Å. O is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1737244
title: Materials Data on LiEuSb by Materials Project

description: EuLiSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.84–3.07 Å. Eu2+ is bonded in a 6-coordinate geometry to six equivalent Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.32–3.68 Å. Sb3- is bonded in a 3-coordinate geometry to four equivalent Li1+ and six equivalent Eu2+ atoms.
DOI: 10.17188/1737245
title: Materials Data on ZrTiZn4O8 by Materials Project

description: ZrTiZn4O8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are two shorter (2.11 Å) and four longer (2.13 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four equivalent ZnO6 octahedra. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent ZrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zr4+ and three Zn2+ atoms to form distorted corner-sharing OZrZn3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zr4+, one Ti4+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Zn2+ atoms.
DOI: 10.17188/1737247
title: Materials Data on Li11U4(WO5)8 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: 10.17188/1737248
title: Materials Data on GaN 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: 10.17188/1737249
title: Materials Data on CeTa7O19 by Materials Project

description: CeTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.68 Å) Ce–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.49 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1737250
title: Materials Data on CsTaO3 by Materials Project

description: CsTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Cs–O bond lengths are 2.93 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1737251
title: Materials Data on AlPb3 by Materials Project

description: AlPb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al is bonded in a 12-coordinate geometry to twelve Pb atoms. There are a spread of Al–Pb bond distances ranging from 3.41–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Al and eight equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.38–3.56 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Al and eight Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.36–3.56 Å.
DOI: 10.17188/1737252
title: Materials Data on H19C6N7O4 by Materials Project

description: (CO(NH2)2)3C3NH7O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two n,n-dimethylformamide molecules and six urea molecules.
DOI: 10.17188/1737253
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: 10.17188/1737254
title: Materials Data on NaYbO3 by Materials Project

description: NaYbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one YbO3 framework. In the YbO3 framework, Yb is bonded to six equivalent O atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.21 Å. O is bonded in a linear geometry to two equivalent Yb atoms.
DOI: 10.17188/1737255
title: Materials Data on MgV(Si2O5)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: 10.17188/1737256
title: Materials Data on NaLi2FePCO7 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: 10.17188/1737257
title: Materials Data on Dy3Ir by Materials Project

description: Dy3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Dy–Ir bond distances ranging from 2.86–3.25 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.78 Å) and one longer (2.87 Å) Dy–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1737258
title: Materials Data on NaCd2(SiO3)3 by Materials Project

description: NaCd2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.96 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.39 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.43 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cd and one Si atom. In the second O site, O is bonded to three Cd and one Si atom to form distorted edge-sharing OCd3Si tetrahedra. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Cd, and one Si atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.
DOI: 10.17188/1737259
title: Materials Data on Pb3NO6 by Materials Project

description: (PbO)3NO3 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four nitric acid molecules and two PbO sheets oriented in the (0, 0, 1) direction. In each PbO sheet, there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.29 Å) and two longer (2.52 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.29 Å) and two longer (2.50 Å) Pb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O site, O is bonded in a square co-planar geometry to four Pb atoms.
DOI: 10.17188/1737260
title: Materials Data on VCrO5 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