cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284462
title: Materials Data on NiP2O7 by Materials Project

description: NiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.07 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 three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom.
DOI: 10.17188/1284463
title: Materials Data on FeP2O7 by Materials Project

description: FeP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two P atoms.
DOI: 10.17188/1284464
title: Materials Data on Ca2Fe2O5 (SG: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: 10.17188/1284465
title: Materials Data on Mg3V2O6 (SG:1) 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: 10.17188/1284466
title: Materials Data on VMoO5 (SG: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: 10.17188/1284467
title: Materials Data on Co5(Bi2O5)4 (SG:1) 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: 10.17188/1284468
title: Materials Data on H(WO3)2 by Materials Project

description: (WO3)4H2 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one WO3 framework. In the WO3 framework, there are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms.
DOI: 10.17188/1284469
title: Materials Data on K(WO3)6 (SG:162) 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: 10.17188/1284470
title: Materials Data on Ti3Fe5O12 (SG:1) 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: 10.17188/1284471
title: Materials Data on La3(MoO5)2 (SG:1) 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: 10.17188/1284472
title: Materials Data on Nd2Mo2O7 by Materials Project

description: Nd2Mo2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.62 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.61 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.62 Å. There are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 2.04–2.11 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 2.04–2.11 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mo4+ atoms. In the third O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1284473
title: Materials Data on BaW6O19 (SG: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: 10.17188/1284474
title: Materials Data on V5Fe3O16 (SG: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: 10.17188/1284475
title: Materials Data on BaMnO3 (SG:166) 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: 10.17188/1284477
title: Materials Data on Li(CoO2)8 (SG: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: 10.17188/1284479
title: Materials Data on YbV4O8 by Materials Project

description: YbV4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, edges with two equivalent YbO6 pentagonal pyramids, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Yb–O bond distances ranging from 2.26–2.50 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one YbO6 pentagonal pyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one YbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of V–O bond distances ranging from 1.74–1.95 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.41 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent YbO6 pentagonal pyramids, corners with two equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one YbO6 pentagonal pyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.99–2.18 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent YbO6 pentagonal pyramids, corners with two equivalent VO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb2+ and one V+3.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Yb2+ and four V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms.
DOI: 10.17188/1284480
title: Materials Data on KC2S2N(O2F3)2 by Materials Project

description: (K(SO2)2)2N2(CF3)4 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of sixteen ammonia molecules; thirty-two fluoroform molecules; and two K(SO2)2 sheets oriented in the (0, 0, 1) direction. In each K(SO2)2 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.06 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.40 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom.
DOI: 10.17188/1284482
title: Materials Data on Zr2Cr2F3 by Materials Project

description: Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two F atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.36 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to one Cr and three F atoms. The Zr–Cr bond length is 2.83 Å. There are one shorter (2.24 Å) and two longer (2.45 Å) Zr–F bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.06 Å) Cr–F bond lengths. In the second Cr site, Cr is bonded in a distorted single-bond geometry to one F atom. The Cr–F bond length is 2.14 Å. In the third Cr site, Cr is bonded in a distorted single-bond geometry to one Zr atom. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Zr and one Cr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Zr and one Cr atom.
DOI: 10.17188/1284483
title: Materials Data on Lu4V4O13 (SG:12) 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: 10.17188/1284486
title: Materials Data on Na(CoO2)8 (SG: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: 10.17188/1284487
title: Materials Data on Rb5(W4O15)2 (SG: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: 10.17188/1284488
title: Materials Data on La11Mn12O36 (SG:11) 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: 10.17188/1284492
title: Materials Data on BaLa2Mn3O9 by Materials Project

description: BaLa2Mn3O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–2.93 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.82 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are three shorter (1.99 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. All Mn–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1284493
title: Materials Data on V(FeO2)2 (SG:74) 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: 10.17188/1284494
title: Materials Data on NbCrO4 (SG:65) 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: 10.17188/1284495
title: Materials Data on Cr2HO4 (SG:10) 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: 10.17188/1284496
title: Materials Data on TiVO4 by Materials Project

description: VTiO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Ti–O bond lengths are 1.98 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V4+ atoms.
DOI: 10.17188/1284497
title: Materials Data on Ti5Fe7O18 (SG:1) 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