cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318697
title: Materials Data on Mg(FeS2)4 by Materials Project

description: Mg(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.50- atoms to form MgS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–S bond lengths are 2.59 Å. There are two inequivalent Fe+2.50+ sites. In the first 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 MgS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. In the second 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 MgS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Fe–S bond lengths are 2.28 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 one Mg2+ and three Fe+2.50+ atoms. 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: 10.17188/1318698
title: Materials Data on Ca(MnS2)2 by Materials Project

description: Ca(MnS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.65 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent MnS6 octahedra. All Mn–S bond lengths are 2.49 Å. S2- is bonded to one Ca2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SCaMn3 tetrahedra.
DOI: 10.17188/1318699
title: Materials Data on Ba2YCr3O7 (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: 10.17188/1318700
title: Materials Data on Mg(MnS2)2 by Materials Project

description: Mg(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Mg–S bond lengths are 2.45 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Mn–S bond lengths. S2- is bonded to one Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SMgMn3 trigonal pyramids.
DOI: 10.17188/1318701
title: Materials Data on AlSn3Se2ClO8 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: 10.17188/1318702
title: Materials Data on Mg(FeS2)2 by Materials Project

description: Mg(FeS2)2 is Spinel structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with twelve FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.42 Å) and two longer (2.43 Å) Mg–S bond lengths. In the second Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with twelve FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.42 Å) and two longer (2.43 Å) Mg–S bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six MgS4 tetrahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.31 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six MgS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six MgS4 tetrahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing SMgFe3 tetrahedra. In the second S2- site, S2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing SMgFe3 tetrahedra. In the third S2- site, S2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing SMgFe3 tetrahedra. In the fourth S2- site, S2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing SMgFe3 tetrahedra. In the fifth S2- site, S2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing SMgFe3 tetrahedra. In the sixth S2- site, S2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing SMgFe3 tetrahedra.
DOI: 10.17188/1318703
title: Materials Data on Mn2ZnS5 by Materials Project

description: Mn2ZnS5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Mn2ZnS5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.23–2.36 Å. In the second Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.23–2.36 Å. In the third Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.23–2.37 Å. In the fourth Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.23–2.37 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. All Zn–S bond lengths are 2.42 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. All Zn–S bond lengths are 2.42 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318704
title: Materials Data on Y2Ti2O7 (SG:227) 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: 10.17188/1318705
title: Materials Data on Ba2AlCr3O7 (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: 10.17188/1318706
title: Materials Data on BaAlV4O7 (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: 10.17188/1318707
title: Materials Data on ZnCuO2 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318708
title: Materials Data on Ba2AlV3O7 (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: 10.17188/1318709
title: Materials Data on CaCoP2O7 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: 10.17188/1318710
title: Materials Data on Cu3(SnO3)4 by Materials Project

description: Cu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a trigonal planar geometry to one Cu+2.67+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1318711
title: Materials Data on FeP2O7 (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: 10.17188/1318712
title: Materials Data on CaCu2F8 (SG:97) 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: 10.17188/1318713
title: Materials Data on CaMnP2O7 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: 10.17188/1318714
title: Materials Data on Ba2Cu2HgO6 by Materials Project

description: Ba2Cu2HgO6 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2Cu2HgO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1318716
title: Materials Data on Ca5Cu2(RhO6)2 by Materials Project

description: Ca5Cu2(RhO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.84 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 1.99–2.06 Å. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 1.95–2.06 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Rh4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Rh4+ atom. In the fourth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted edge-sharing OCa4Rh square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted edge-sharing OCa4Rh square pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom.
DOI: 10.17188/1318717
title: Materials Data on Ba2YV3O7 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: 10.17188/1318718
title: Materials Data on Ca11(MnN5)2 by Materials Project

description: Ca11(MnN5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.94 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.70 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- atoms. Both Ca–N bond lengths are 2.30 Å. In the seventh Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.46–2.67 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Mn–N bond length. In the second Mn4+ site, Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.73 Å) and one longer (1.80 Å) Mn–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the fifth N3- site, N3- is bonded to six Ca2+ atoms to form edge-sharing NCa6 octahedra. In the sixth N3- site, N3- is bonded to five Ca2+ atoms to form a mixture of edge and corner-sharing NCa5 trigonal bipyramids.
DOI: 10.17188/1318719
title: Materials Data on Ba2CaTl2(CuO3)4 by Materials Project

description: Ca(CuO2)2(BaCuTlO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCuTlO4 sheets oriented in the (0, 0, 1) direction and two Ca(CuO2)2 sheets oriented in the (0, 0, 1) direction. In each BaCuTlO4 sheet, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.35 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tl–O bond distances ranging from 2.03–2.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and five equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In each Ca(CuO2)2 sheet, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.40 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids.
DOI: 10.17188/1318720
title: Materials Data on BaAlFe4O7 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: 10.17188/1318722
title: Materials Data on BaAlCo4O7 (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: 10.17188/1318723
title: Materials Data on CaTi4(CuO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318724
title: Materials Data on BaYMn4O7 (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: 10.17188/1318725
title: Materials Data on BaYNi4O7 (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: 10.17188/1318726
title: Materials Data on CaTi2O4 by Materials Project

description: CaTi2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. All Ca–O bond lengths are 2.19 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.08 Å. O2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra.
DOI: 10.17188/1318727
title: Materials Data on BaYCr4O7 (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