cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733520
title: Materials Data on Ca2Al4Si4H10O21 by Materials Project

description: Ca2Al4Si4H10O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1733521
title: Materials Data on Li3V2NiO6 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: 10.17188/1733523
title: Materials Data on Li3Co2Si3O10 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: 10.17188/1733524
title: Materials Data on Sr2Al2SiO7 by Materials Project

description: Sr2Al2SiO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.00 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted corner-sharing OSr3Al tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms.
DOI: 10.17188/1733525
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1733526
title: Materials Data on YU(CuSi)4 by Materials Project

description: UY(CuSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U6+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.04 Å. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.05 Å. Cu+1.75+ is bonded to four Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent USi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with two equivalent USi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.40 Å) Cu–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U6+, four equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.32 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1733527
title: Materials Data on LiVP2O7 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: 10.17188/1733528
title: Materials Data on Sr2Ti2O5 by Materials Project

description: Sr2Ti2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.22 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.91–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ti3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Ti3+ atoms.
DOI: 10.17188/1733529
title: Materials Data on Ba7Ca2Mn3V2O20 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: 10.17188/1733530
title: Materials Data on IrI by Materials Project

description: IrI is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ir is bonded to four equivalent I atoms to form corner-sharing IrI4 tetrahedra. All Ir–I bond lengths are 2.60 Å. I is bonded to four equivalent Ir atoms to form corner-sharing IIr4 tetrahedra.
DOI: 10.17188/1733533
title: Materials Data on NpPt by Materials Project

description: PtNp crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Np is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Np–Pt bond distances ranging from 2.86–3.10 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Np and two equivalent Pt atoms. Both Pt–Pt bond lengths are 2.90 Å.
DOI: 10.17188/1733534
title: Materials Data on CePbO3 by Materials Project

description: CePbO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.43 Å. In the second Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.09–2.65 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.85 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing OCe2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OCe2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OCe2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and two Pb2+ atoms.
DOI: 10.17188/1733535
title: Materials Data on ZrNiO3 by Materials Project

description: ZrNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Zr–O bond lengths are 2.61 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.85 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr4+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1733536
title: Materials Data on LaV2IO9 by Materials Project

description: LaV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.76 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 is two shorter (1.69 Å) and three longer (1.95 Å) V–O bond length. 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 La3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ 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 La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one La3+ 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 La3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1733537
title: Materials Data on Mn5O3F5 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: 10.17188/1733538
title: Materials Data on Ce2Ga2Fe15 by Materials Project

description: Ce2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Ce–Fe bond distances ranging from 2.99–3.35 Å. The Ce–Ga bond length is 3.11 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, eight Fe, and two equivalent Ga atoms to form distorted FeCe2Ga2Fe8 cuboctahedra that share corners with fourteen FeCe2Ga2Fe8 cuboctahedra, edges with six equivalent FeCe3GaFe8 cuboctahedra, and faces with ten FeCe2Ga2Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.48 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, eight Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.63 Å. Both Fe–Ga bond lengths are 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Ce, eight Fe, and one Ga atom to form a mixture of corner, edge, and face-sharing FeCe3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Ce, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.61 Å.
DOI: 10.17188/1733539
title: Materials Data on DyMg2V3S8 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: 10.17188/1733540
title: Materials Data on Na3Fe2P2O8F3 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: 10.17188/1733541
title: Materials Data on CdFe4NiO8 by Materials Project

description: Fe4NiCdO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.96 Å) and one longer (2.01 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CdO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CdO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.06 Å) and three longer (2.16 Å) Ni–O bond lengths. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (2.13 Å) and one longer (2.14 Å) Cd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with six equivalent OCdFe2Ni tetrahedra and corners with three equivalent OCdFe3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Fe3+, one Ni2+, and one Cd2+ atom to form distorted OCdFe2Ni tetrahedra that share corners with two equivalent OCdFe2Ni tetrahedra, corners with three OCdFe3 trigonal pyramids, edges with two equivalent OCdFe2Ni tetrahedra, and an edgeedge with one OCdFe3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three equivalent Fe3+ and one Cd2+ atom to form distorted OCdFe3 trigonal pyramids that share corners with three equivalent OCdFe2Ni tetrahedra, corners with three equivalent OFe4 trigonal pyramids, and edges with three equivalent OCdFe2Ni tetrahedra.
DOI: 10.17188/1733542
title: Materials Data on Na2CoO3 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: 10.17188/1733543
title: Materials Data on Ba3ZnIrRuO9 by Materials Project

description: Ba3RuIrZnO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two ZnO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–2.96 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–2.98 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.04 Å) Ir–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.13 Å. In the second Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Zn–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Zn2+ atom.