cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318480
title: Materials Data on Al10(Bi2O9)3 by Materials Project

description: Al10(Bi2O9)3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Al–O bond distances ranging from 1.76–1.78 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 a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.53 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.90 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.88 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two Bi4+ atoms.
DOI: 10.17188/1318481
title: Materials Data on Fe(SiO3)2 (SG:61) 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: 10.17188/1318482
title: Materials Data on Ba2Ca3Tl2(CoO3)4 by Materials Project

description: Ba2Ca3Tl2(CoO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.00 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.51 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.93 Å. Tl1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Co3+ atoms to form distorted OBa2Ca2Co2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Co2 octahedra, and faces with four equivalent OBa2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fourteen OBa2Ca2Co2 octahedra, edges with four OBa2Ca2Co2 octahedra, and faces with four equivalent OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom.
DOI: 10.17188/1318483
title: Materials Data on Bi3Se2ClO8 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: 10.17188/1318484
title: Materials Data on TiZnO2 (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: 10.17188/1318486
title: Materials Data on Fe9O13 by Materials Project

description: Fe9O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.89+ sites. In the first Fe+2.89+ site, Fe+2.89+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Fe–O bond lengths are 2.07 Å. In the second Fe+2.89+ site, Fe+2.89+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.88–2.16 Å. In the third Fe+2.89+ site, Fe+2.89+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–O bond distances ranging from 1.90–2.24 Å. In the fourth Fe+2.89+ site, Fe+2.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.54 Å. In the fifth Fe+2.89+ site, Fe+2.89+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.89+ atoms to form distorted OFe6 octahedra that share corners with four equivalent OFe5 square pyramids, edges with two equivalent OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Fe+2.89+ atoms. In the third O2- site, O2- is bonded to five Fe+2.89+ atoms to form distorted OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, edges with three equivalent OFe6 octahedra, and edges with four equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.89+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.89+ atoms. In the sixth O2- site, O2- is bonded to five Fe+2.89+ atoms to form a mixture of distorted edge and corner-sharing OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to five Fe+2.89+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids.
DOI: 10.17188/1318487
title: Materials Data on Cr3(P2O7)2 (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: 10.17188/1318488
title: Materials Data on Ca(FeO2)2 by Materials Project

description: CaFe2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two Fe3+ and four O2- atoms. There is one shorter (1.88 Å) and one longer (1.96 Å) Ca–Fe bond length. There are a spread of Ca–O bond distances ranging from 1.85–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two Fe3+ and four O2- atoms. There is one shorter (1.89 Å) and one longer (1.96 Å) Ca–Fe bond length. There are a spread of Ca–O bond distances ranging from 1.84–2.48 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.56 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted body-centered cubic geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.57 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.60–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Fe3+ atoms.
DOI: 10.17188/1318489
title: Materials Data on Co3(P2O7)2 (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: 10.17188/1318490
title: Materials Data on Fe3(P2O7)2 (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: 10.17188/1318491
title: Materials Data on Ca6Mn3Al2O15 (SG:9) 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: 10.17188/1318492
title: Materials Data on CaNi3(P2O7)2 (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: 10.17188/1318493
title: Materials Data on Mn3Nb2O9 by Materials Project

description: Nb2Mn3O9 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six MnO6 octahedra and corners with three equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are three shorter (1.88 Å) and three longer (2.24 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.08 Å) Nb–O bond lengths. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent MnO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–45°. There is three shorter (1.90 Å) and three longer (2.08 Å) Mn–O bond length. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.07 Å) and three longer (2.30 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent MnO6 octahedra, and edges with three equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are three shorter (2.14 Å) and three longer (2.25 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nb5+ and three Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn3Nb trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Mn+2.67+ atom.
DOI: 10.17188/1318495
title: Materials Data on ZnNi(PO3)4 (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: 10.17188/1318496
title: Materials Data on CaV4O8 by Materials Project

description: CaV4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.31 Å) and one longer (2.45 Å) Ca–O bond lengths. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.82–2.06 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.82–2.17 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.90–2.08 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.96–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three V+3.50+ atoms to form distorted OCaV3 trigonal pyramids that share corners with two equivalent OCaV3 trigonal pyramids, edges with two equivalent OCa2V3 square pyramids, and edges with two equivalent OCa2V3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three V+3.50+ atoms to form distorted OCa2V3 trigonal bipyramids that share corners with two equivalent OCa2V3 square pyramids, an edgeedge with one OCa2V3 square pyramid, edges with two equivalent OCa2V3 trigonal bipyramids, and edges with two equivalent OCaV3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three V+3.50+ atoms to form OCa2V3 square pyramids that share corners with two equivalent OCa2V3 trigonal bipyramids, edges with two equivalent OCa2V3 square pyramids, an edgeedge with one OCa2V3 trigonal bipyramid, and edges with two equivalent OCaV3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms.
DOI: 10.17188/1318497
title: Materials Data on MgVP2O7 (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: 10.17188/1318498
title: Materials Data on VZnO2 by Materials Project

description: VZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 2.04–2.21 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 2.04–2.19 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.70 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form distorted corner-sharing OV3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three V2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form distorted corner-sharing OV3Zn trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three V2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three V2+ and three Zn2+ atoms.
DOI: 10.17188/1318501
title: Materials Data on Ca2Mn2(SiO4)3 (SG:142) 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: 10.17188/1318502
title: Materials Data on BaCaCo4O7 (SG:33) 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: 10.17188/1318503
title: Materials Data on CaMn3O6 (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: 10.17188/1318504
title: Materials Data on Ca2Fe2(SiO4)3 (SG:142) 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: 10.17188/1318505
title: Materials Data on Cr(Si2O5)2 (SG:130) 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: 10.17188/1318509
title: Materials Data on MgCr2(SiO4)3 (SG:142) 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: 10.17188/1318510
title: Materials Data on MgV2(SiO4)3 (SG:142) 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