cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320782
title: Materials Data on Zn2AgSbO6 by Materials Project

description: AgZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ag–O bond distances ranging from 2.05–2.58 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.22 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent AgO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent AgO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form OZn2Sb2 tetrahedra that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Ag2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 trigonal pyramids that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Ag2 trigonal pyramids.
DOI: 10.17188/1320793
title: Materials Data on Cu2O3 (SG:63) 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: 10.17188/1320794
title: Materials Data on Ca2TiSbO6 by Materials Project

description: Ca2TiSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.38–2.77 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 2.35–2.80 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are four shorter (2.00 Å) and two longer (2.06 Å) Ti–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are two shorter (2.07 Å) and four longer (2.13 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti3+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra.
DOI: 10.17188/1320795
title: Materials Data on Zn2SnSbO6 by Materials Project

description: Zn2SnSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent SnO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–82°. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent SnO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sn–O bond distances ranging from 2.08–2.20 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent SnO6 octahedra, and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 2.09–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Sn3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Sn3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OZn2Sn2 tetrahedra.
DOI: 10.17188/1320796
title: Materials Data on Zn2CuSbO6 by Materials Project

description: CuZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, corners with two equivalent ZnO6 tetrahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.64 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Zn–O bond distances ranging from 2.00–2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CuO6 octahedra, corners with two equivalent ZnO6 tetrahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, two equivalent Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, three Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form OZn2Sb2 tetrahedra that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Cu2 trigonal pyramids.
DOI: 10.17188/1320797
title: Materials Data on TaZn2SbO6 by Materials Project

description: TaZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–O bond distances ranging from 1.96–2.16 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–79°. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 2.23–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra.
DOI: 10.17188/1320798
title: Materials Data on Ca2TaSbO6 by Materials Project

description: Ca2TaSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.27–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ta–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Sb–O bond distances ranging from 2.17–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra.
DOI: 10.17188/1320799
title: Materials Data on Ca2SnSbO6 by Materials Project

description: Ca2SnSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.38–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Sn–O bond distances ranging from 2.10–2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Sb–O bond distances ranging from 2.11–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra.
DOI: 10.17188/1320800
title: Materials Data on Ca2BiSbO6 by Materials Project

description: Ca2BiSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.88 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sb–O bond distances ranging from 2.00–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted OCa2Sb2 tetrahedra that share corners with two equivalent OCa2Sb2 tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent OCa2Sb2 tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids.
DOI: 10.17188/1320801
title: Materials Data on CaSbO3 by Materials Project

description: CaSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.87 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Sb–O bond distances ranging from 2.18–2.32 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are four shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the third O site, O is bonded to two Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O site, O is bonded to two Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 trigonal pyramids.
DOI: 10.17188/1320802
title: Materials Data on Ca2AgSbO6 by Materials Project

description: Ca2AgSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.42–2.63 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. Ag3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Ag–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ag3+, and one Sb5+ atom to form distorted OCa2AgSb trigonal pyramids that share corners with two equivalent OCa2Sb2 tetrahedra, corners with eight OCa2AgSb trigonal pyramids, an edgeedge with one OCa2Sb2 tetrahedra, and edges with two OCa2Ag2 trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form OCa2Sb2 tetrahedra that share corners with two equivalent OCa2Sb2 tetrahedra, corners with six OCa2AgSb trigonal pyramids, and edges with two equivalent OCa2AgSb trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form distorted OCa2Ag2 trigonal pyramids that share corners with two equivalent OCa2Sb2 tetrahedra, corners with six OCa2Ag2 trigonal pyramids, and edges with two equivalent OCa2AgSb trigonal pyramids.
DOI: 10.17188/1320803
title: Materials Data on Ca2Co2O5 by Materials Project

description: Ca2Co2O5 crystallizes in the orthorhombic Pbam 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 2.39–2.88 Å. Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.87–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Co3+ atoms to form edge-sharing OCa4Co2 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1320804
title: Materials Data on Sr2Y2V2O7 (SG:46) 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: 10.17188/1320805
title: Materials Data on Mn2Zn2O5 by Materials Project

description: Mn2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mn3+ and four equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OMn2Zn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Zn2 trigonal pyramids.
DOI: 10.17188/1320806
title: Materials Data on Ca2Cr2O5 by Materials Project

description: Ca2Cr2O5 crystallizes in the orthorhombic Pbam 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 2.38–2.78 Å. Cr3+ is bonded to five O2- atoms to form corner-sharing CrO5 square pyramids. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cr3+ atoms to form distorted OCa4Cr2 octahedra that share corners with eight equivalent OCa2Cr2 tetrahedra, edges with two equivalent OCa4Cr2 octahedra, and edges with two equivalent OCa2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cr3+ atoms to form distorted OCa2Cr2 tetrahedra that share corners with four equivalent OCa4Cr2 octahedra, corners with four equivalent OCa2Cr2 tetrahedra, and an edgeedge with one OCa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 8–75°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Cr3+ atoms.