cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318669
title: Materials Data on CaVP2O7 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: 10.17188/1318671
title: Materials Data on CrP2O7 (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: 10.17188/1318672
title: Materials Data on Mn3Al2F15 (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: 10.17188/1318673
title: Materials Data on Al4(NiO4)3 by Materials Project

description: Al4(NiO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four AlO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.05 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AlO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.82–2.09 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Al–O bond distances ranging from 1.78–1.82 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four NiO6 octahedra. There is two shorter (1.85 Å) and four longer (1.94 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni4+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni4+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ni4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni4+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni4+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ni4+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two Al3+ atoms.
DOI: 10.17188/1318674
title: Materials Data on FeO2 (SG:136) 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: 10.17188/1318675
title: Materials Data on Mg(NiO2)2 by Materials Project

description: Mg(NiO2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra, edges with six NiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–17°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve NiO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.87–2.08 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six NiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.89–2.04 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six NiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.89–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form OMgNi3 trigonal pyramids that share corners with four OMg2Ni3 trigonal bipyramids, corners with three equivalent OMgNi3 trigonal pyramids, and edges with four OMg2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Ni3+ atoms to form OMg2Ni3 trigonal bipyramids that share corners with five OMg2Ni3 trigonal bipyramids, corners with two equivalent OMgNi3 trigonal pyramids, edges with four OMg2Ni3 trigonal bipyramids, and edges with two equivalent OMgNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and three Ni3+ atoms to form OMg2Ni3 trigonal bipyramids that share corners with five OMg2Ni3 trigonal bipyramids, corners with two equivalent OMgNi3 trigonal pyramids, edges with four OMg2Ni3 trigonal bipyramids, and edges with two equivalent OMgNi3 trigonal pyramids.
DOI: 10.17188/1318676
title: Materials Data on Ca3Mn2(Si2O7)2 (SG:15) 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: 10.17188/1318677
title: Materials Data on Ba2Mg3Tl2(WO3)4 by Materials Project

description: (BaMgWTlO4)2Mg(WO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaMgWTlO4 sheets oriented in the (0, 0, 1) direction and two Mg(WO2)2 sheets oriented in the (0, 0, 1) direction. In each BaMgWTlO4 sheet, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.47 Å) and four longer (2.90 Å) Ba–O bond lengths. Mg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.29 Å. W3+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent WO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.05 Å) W–O bond lengths. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.38–3.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent W3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one W3+, and one Tl1+ atom. In each Mg(WO2)2 sheet, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.43 Å. W3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.07 Å. O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing OMg2W2 tetrahedra.
DOI: 10.17188/1318678
title: Materials Data on NiO2 by Materials Project

description: NiO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ni–O bond distances ranging from 1.85–1.90 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ni–O bond distances ranging from 1.84–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms.
DOI: 10.17188/1318680
title: Materials Data on Pr(CoO3)2 by Materials Project

description: Pr(CoO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.68 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Co–O bond distances ranging from 1.78–2.09 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Co–O bond distances ranging from 1.78–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr4+ and two Co4+ atoms.
DOI: 10.17188/1318681
title: Materials Data on FeO2 by Materials Project

description: FeO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.
DOI: 10.17188/1318682
title: Materials Data on Ba2YFe3O8 (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: 10.17188/1318683
title: Materials Data on ZnWO2 (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: 10.17188/1318686
title: Materials Data on Ca2FeWO6 (SG:146) 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: 10.17188/1318687
title: Materials Data on V6Zn(FeO6)4 by Materials Project

description: V6Zn(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Zn atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one V, one Fe, and one Zn atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one V and one Zn atom.
DOI: 10.17188/1318689
title: Materials Data on Ba2CaCr2CuF14 (SG:15) 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: 10.17188/1318690
title: Materials Data on Ba2YMn3O7 (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: 10.17188/1318691
title: Materials Data on TiO2 (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: 10.17188/1318692
title: Materials Data on Ba2YCo3O7 (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: 10.17188/1318693
title: Materials Data on Mg(TiS2)4 (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: 10.17188/1318694
title: Materials Data on Zn(FeS2)4 by Materials Project

description: Zn(FeS2)4 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 equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.33 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.31 Å) Fe–S bond lengths. Zn2+ is bonded to six equivalent S+1.50- atoms to form ZnS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.47 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Zn2+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.
DOI: 10.17188/1318695
title: Materials Data on Ba2Mn3AlO7 (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: 10.17188/1318696
title: Materials Data on Mn4ZnS8 by Materials Project

description: Mn4ZnS8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mn–S bond lengths are 2.41 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Zn–S bond lengths are 2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.