cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318051
title: Materials Data on CaFeWO6 by Materials Project

description: CaWFeO6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.85 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.83 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the fourth O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the eighth O site, O is bonded in a distorted square co-planar geometry to two Ca, one W, and one Fe atom.
DOI: 10.17188/1318052
title: Materials Data on MnP2O7 (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: 10.17188/1318053
title: Materials Data on Ba2AlCu3O7 (SG:47) 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: 10.17188/1318054
title: Materials Data on Ca(FeO2)2 by Materials Project

description: CaFe2O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.47 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. All Fe–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1318055
title: Materials Data on Al2Fe3F15 (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: 10.17188/1318056
title: Materials Data on CaWO2 (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: 10.17188/1318057
title: Materials Data on Ca3Fe2(WO6)2 (SG:160) 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: 10.17188/1318059
title: Materials Data on BaYCu4O7 (SG:186) 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: 10.17188/1318060
title: Materials Data on YMn2O4 by Materials Project

description: YMn2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (2.10 Å) and three longer (2.19 Å) Y–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.24 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Y3+ and three equivalent Mn+2.50+ atoms.
DOI: 10.17188/1318061
title: Materials Data on Ca2VN3 by Materials Project

description: Ca2VN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 trigonal pyramids that share corners with three equivalent CaN4 trigonal pyramids and edges with three CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.54 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 square pyramids that share corners with two equivalent CaN5 square pyramids, edges with two equivalent CaN5 square pyramids, and edges with four equivalent CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.54 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 square pyramids that share corners with two equivalent CaN5 square pyramids, edges with two equivalent CaN5 square pyramids, and edges with two equivalent CaN4 trigonal pyramids. There are four shorter (2.51 Å) and one longer (2.60 Å) Ca–N bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) V–N bond length. In the second V5+ site, V5+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.72 Å) and one longer (1.92 Å) V–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one V5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one V5+ atom to form distorted corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth N3- site, N3- is bonded in a square co-planar geometry to three Ca2+ and one V5+ atom.
DOI: 10.17188/1318062
title: Materials Data on La2MgMnO6 (SG:148) 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: 10.17188/1318063
title: Materials Data on Al(FeO2)2 by Materials Project

description: AlFe2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.11 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.79 Å) and three longer (1.82 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Fe+2.50+ and one Al3+ atom.
DOI: 10.17188/1318064
title: Materials Data on MoO2 by Materials Project

description: MoO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two molybdenum (iv)oxide molecules. Mo4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.78 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom.
DOI: 10.17188/1318070
title: Materials Data on CoO2 by Materials Project

description: Lix0CoO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two cobalt dihydroxide molecules. Co4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.56 Å. O2- is bonded in a single-bond geometry to one Co4+ atom.
DOI: 10.17188/1318071
title: Materials Data on Mg(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: 10.17188/1318072
title: Materials Data on VBiO5 by Materials Project

description: BiOVO4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two BiOVO4 sheets oriented in the (0, 0, 1) direction. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.90 Å. Bi5+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra and edges with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.08–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Bi5+ atom.
DOI: 10.17188/1318073
title: Materials Data on MgVBiO5 (SG:14) 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: 10.17188/1318074
title: Materials Data on V4O9 by Materials Project

description: V4O9 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one V4O9 sheet oriented in the (0, 0, 1) direction. V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.50+ atoms.
DOI: 10.17188/1318075
title: Materials Data on CaCr4O8 by Materials Project

description: CaCr4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.95 Å) and four longer (1.98 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr+3.50+ atoms.
DOI: 10.17188/1318076
title: Materials Data on FeO2 by Materials Project

description: FeO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two iron dihydroxide molecules. Fe is bonded in a linear geometry to two equivalent O atoms. Both Fe–O bond lengths are 1.59 Å. O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1318078
title: Materials Data on Ba2V3O8 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: 10.17188/1318079
title: Materials Data on Ba2Mn3AlO8 (SG:123) 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: 10.17188/1318080
title: Materials Data on Ca3Co2(Si2O7)2 (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: 10.17188/1318081
title: Materials Data on CaFeMoO6 by Materials Project

description: CaMoFeO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of Mo–O bond distances ranging from 1.85–2.08 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one Mo, and one Fe atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mo, and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one Mo, and one Fe atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mo, and one Fe atom. In the fifth O site, O is bonded in a T-shaped geometry to one Ca, one Mo, and one Fe atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mo, and one Fe atom.
DOI: 10.17188/1318082
title: Materials Data on Ba2Fe3O8 by Materials Project

description: Ba2Fe3O8 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ba2Fe3O8 sheet oriented in the (0, 0, 1) direction. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.09 Å) Fe–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Ba and two equivalent Fe atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Fe atoms. In the third O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1318083
title: Materials Data on Y2Mn3O9 by Materials Project

description: Y2Mn3O9 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.57 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.42 Å. Mn4+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mn4+ atoms to form distorted corner-sharing OYMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Y3+ and three equivalent Mn4+ atoms to form distorted corner-sharing OYMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Mn4+ atom.
DOI: 10.17188/1318084
title: Materials Data on Al(CoO2)2 by Materials Project

description: Co2AlO4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CoO6 octahedra. There are two shorter (2.05 Å) and four longer (2.07 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.05 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.79 Å) and three longer (1.81 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Co+2.50+ and one Al3+ atom.
DOI: 10.17188/1318085
title: Materials Data on La2MgTiO6 by Materials Project

description: MgLa2TiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Mg–O bond lengths are 2.07 Å. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Ti–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ti4+ atom.
DOI: 10.17188/1318086
title: Materials Data on AlCuO2 (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: 10.17188/1318087
title: Materials Data on CaLa2MnO6 (SG:148) 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