cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318587
title: Materials Data on Ba2Ca3Tl2(NiO3)4 (SG:139) 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: 10.17188/1318588
title: Materials Data on CaFeO2 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: 10.17188/1318589
title: Materials Data on MgCr2O4 (SG:62) 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: 10.17188/1318591
title: Materials Data on ZnCr2O4 by Materials Project

description: ZnCr2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent ZnO6 pentagonal pyramids, edges with six CrO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six CrO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are two shorter (1.98 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent CrO6 octahedra and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are two shorter (2.05 Å) and four longer (2.32 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.08 Å) and four longer (2.32 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Cr3+ and one Zn2+ atom to form OZnCr3 trigonal pyramids that share corners with four equivalent OZn2Cr3 trigonal bipyramids, corners with three equivalent OZnCr3 trigonal pyramids, and edges with four equivalent OZn2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Cr3+ and two Zn2+ atoms to form distorted OZn2Cr3 trigonal bipyramids that share corners with five equivalent OZn2Cr3 trigonal bipyramids, corners with two equivalent OZnCr3 trigonal pyramids, edges with four equivalent OZn2Cr3 trigonal bipyramids, and edges with two equivalent OZnCr3 trigonal pyramids.
DOI: 10.17188/1318592
title: Materials Data on CaMn4O8 by Materials Project

description: CaMn4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.40 Å) Ca–O bond lengths. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.16 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1318593
title: Materials Data on YSb3Se2ClO8 (SG:59) 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: 10.17188/1318595
title: Materials Data on CaCr4O8 by Materials Project

description: CaCr4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.62 Å. There are four inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–O bond distances ranging from 1.85–2.11 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Cr–O bond distances ranging from 1.84–2.00 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cr3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cr3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.50+ atoms.
DOI: 10.17188/1318596
title: Materials Data on VO2 by Materials Project

description: VO2 is trigonal omega-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two VO2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.
DOI: 10.17188/1318598
title: Materials Data on Ca(NiO2)4 by Materials Project

description: Ca(NiO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.89 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ni–O bond distances ranging from 1.84–1.99 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ni–O bond distances ranging from 1.86–2.03 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ni–O bond distances ranging from 1.84–1.99 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ni–O bond distances ranging from 1.85–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ni+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three Ni+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Ni+3.50+ atoms to form distorted edge-sharing OCa2Ni3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ni+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three Ni+3.50+ atoms.
DOI: 10.17188/1318599
title: Materials Data on V2ZnO4 by Materials Project

description: ZnV2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six VO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.03–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent ZnO6 pentagonal pyramids, edges with six VO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent VO6 octahedra, edges with six VO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are two shorter (2.10 Å) and four longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve VO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are two shorter (2.10 Å) and four longer (2.30 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form OV3Zn trigonal pyramids that share corners with four equivalent OV3Zn2 trigonal bipyramids, corners with three equivalent OV3Zn trigonal pyramids, and edges with four equivalent OV3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to three V3+ and two Zn2+ atoms to form distorted OV3Zn2 trigonal bipyramids that share corners with five equivalent OV3Zn2 trigonal bipyramids, corners with two equivalent OV3Zn trigonal pyramids, edges with four equivalent OV3Zn2 trigonal bipyramids, and edges with two equivalent OV3Zn trigonal pyramids.
DOI: 10.17188/1318602
title: Materials Data on CaV2O4 by Materials Project

description: CaV2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are two shorter (2.35 Å) and four longer (2.43 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.43 Å) Ca–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six VO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six VO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.04 Å) and two longer (2.13 Å) V–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form OCaV3 trigonal pyramids that share corners with four equivalent OCa2V3 trigonal bipyramids, corners with three equivalent OCaV3 trigonal pyramids, and edges with four equivalent OCa2V3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five equivalent OCa2V3 trigonal bipyramids, corners with two equivalent OCaV3 trigonal pyramids, edges with four equivalent OCa2V3 trigonal bipyramids, and edges with two equivalent OCaV3 trigonal pyramids.
DOI: 10.17188/1318604
title: Materials Data on Ca(NiO2)2 by Materials Project

description: Ca(NiO2)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are two shorter (2.35 Å) and four longer (2.36 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five equivalent OCa2Ni3 trigonal bipyramids, corners with four OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids.
DOI: 10.17188/1318605
title: Materials Data on MgCrO2 by Materials Project

description: MgCrO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent CrO6 octahedra, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) Mg–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.12 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent MgO5 trigonal bipyramids, edges with four equivalent CrO6 octahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cr2+ atoms to form distorted OMgCr3 tetrahedra that share corners with two equivalent OMgCr3 tetrahedra, corners with four equivalent OMg3Cr2 trigonal bipyramids, and an edgeedge with one OMg3Cr2 trigonal bipyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Cr2+ atoms to form distorted OMg3Cr2 trigonal bipyramids that share corners with four equivalent OMgCr3 tetrahedra, an edgeedge with one OMgCr3 tetrahedra, and edges with two equivalent OMg3Cr2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Cr2+ atoms.
DOI: 10.17188/1318606
title: Materials Data on Mg(NiO2)2 by Materials Project

description: Mg(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.41 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is four shorter (1.92 Å) and two longer (2.00 Å) Ni–O bond length. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ni3+ atoms.
DOI: 10.17188/1318609
title: Materials Data on CaMn2O4 by Materials Project

description: CaMn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.55 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Mn3+ atoms.
DOI: 10.17188/1318610
title: Materials Data on ZnCr2O4 (SG:62) 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: 10.17188/1318612
title: Materials Data on CaV2O4 (SG:62) 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