cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320707
title: Materials Data on YMoO3 by Materials Project

description: YMoO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.56 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MoO5 trigonal bipyramids and edges with three equivalent MoO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent MoO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 2.12–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mo3+ atoms to form distorted OYMo3 trigonal pyramids that share corners with nine OYMo3 tetrahedra, corners with three equivalent OYMo3 trigonal pyramids, and edges with three equivalent OY3Mo tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Mo3+ atoms to form OYMo3 tetrahedra that share corners with six equivalent OY3Mo tetrahedra, corners with six equivalent OYMo3 trigonal pyramids, and edges with three equivalent OY3Mo tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Mo3+ atom to form OY3Mo tetrahedra that share corners with ten OY3Mo tetrahedra, corners with four equivalent OYMo3 trigonal pyramids, and edges with four OYMo3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Mo3+ atom to form OY3Mo tetrahedra that share corners with twelve OYMo3 tetrahedra, edges with three equivalent OY3Mo tetrahedra, and edges with two equivalent OYMo3 trigonal pyramids.
DOI: 10.17188/1320708
title: Materials Data on Sr2AlGaNi2O7 by Materials Project

description: Sr2Ni2GaAlO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with four equivalent NiO6 octahedra, a cornercorner with one GaO4 tetrahedra, edges with two equivalent AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Ni–O bond distances ranging from 1.98–2.63 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.98–2.65 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ga–O bond distances ranging from 1.86–1.92 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Al–O bond distances ranging from 1.84–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ni2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ni2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three Ni2+, and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two Sr2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSr2Ga2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Ni2+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ni2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ni2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1320709
title: Materials Data on YVO3 by Materials Project

description: YVO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent VO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent VO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.47 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent VO5 trigonal bipyramids, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent VO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent VO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent V3+ atoms to form distorted OYV3 trigonal pyramids that share corners with six equivalent OY3V tetrahedra, corners with six OYV3 trigonal pyramids, and edges with three equivalent OY3V tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent V3+ atoms to form OYV3 trigonal pyramids that share corners with six equivalent OY3V tetrahedra, corners with six equivalent OYV3 trigonal pyramids, and edges with three equivalent OY3V tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one V3+ atom to form distorted OY3V tetrahedra that share corners with ten OY3V tetrahedra, corners with four equivalent OYV3 trigonal pyramids, edges with three equivalent OY3V tetrahedra, and an edgeedge with one OYV3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one V3+ atom to form OY3V tetrahedra that share corners with ten OY3V tetrahedra, corners with two equivalent OYV3 trigonal pyramids, edges with three equivalent OY3V tetrahedra, and edges with two equivalent OYV3 trigonal pyramids.
DOI: 10.17188/1320710
title: Materials Data on YWO3 by Materials Project

description: YWO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.64 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. W3+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 2.10–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent W3+ atoms to form distorted OYW3 trigonal pyramids that share corners with six equivalent OY3W tetrahedra, corners with six OYW3 trigonal pyramids, and edges with three equivalent OY3W tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent W3+ atoms to form distorted OYW3 trigonal pyramids that share corners with six equivalent OY3W tetrahedra, corners with six equivalent OYW3 trigonal pyramids, and edges with three equivalent OY3W tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one W3+ atom to form OY3W tetrahedra that share corners with ten OY3W tetrahedra, corners with four equivalent OYW3 trigonal pyramids, edges with three equivalent OY3W tetrahedra, and an edgeedge with one OYW3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one W3+ atom to form OY3W tetrahedra that share corners with ten OY3W tetrahedra, corners with two equivalent OYW3 trigonal pyramids, edges with three equivalent OY3W tetrahedra, and edges with two equivalent OYW3 trigonal pyramids.
DOI: 10.17188/1320711
title: Materials Data on YNiO3 by Materials Project

description: YNiO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent NiO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent NiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.43 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent NiO5 trigonal bipyramids, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent NiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent NiO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There is two shorter (1.86 Å) and three longer (2.07 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ni3+ atoms to form OYNi3 trigonal pyramids that share corners with six equivalent OY3Ni tetrahedra, corners with six OYNi3 trigonal pyramids, and edges with three equivalent OY3Ni tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni3+ atoms to form OYNi3 trigonal pyramids that share corners with six equivalent OY3Ni tetrahedra, corners with six equivalent OYNi3 trigonal pyramids, and edges with three equivalent OY3Ni tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ni3+ atom to form distorted OY3Ni tetrahedra that share corners with ten OY3Ni tetrahedra, corners with four equivalent OYNi3 trigonal pyramids, edges with three equivalent OY3Ni tetrahedra, and an edgeedge with one OYNi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ni3+ atom to form OY3Ni tetrahedra that share corners with ten OY3Ni tetrahedra, corners with two equivalent OYNi3 trigonal pyramids, edges with three equivalent OY3Ni tetrahedra, and edges with two equivalent OYNi3 trigonal pyramids.
DOI: 10.17188/1320712
title: Materials Data on AlCoO3 by Materials Project

description: CoAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra and corners with six equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Co–O bond distances ranging from 1.84–2.04 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CoO5 trigonal bipyramids and edges with three equivalent AlO6 octahedra. There is three shorter (1.94 Å) and three longer (2.05 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Co3+ and one Al3+ atom to form a mixture of edge and corner-sharing OAlCo3 tetrahedra. In the third O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co tetrahedra. In the fourth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co tetrahedra.
DOI: 10.17188/1320713
title: Materials Data on AlCrO3 (SG:185) 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: 10.17188/1320714
title: Materials Data on AlNiO3 by Materials Project

description: NiAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.82–1.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.98–2.45 Å. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ and one Al3+ atom. In the second O2- site, O2- is bonded to three equivalent Ni3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OAlNi3 tetrahedra. In the third O2- site, O2- is bonded to one Ni3+ and three Al3+ atoms to form OAl3Ni tetrahedra that share corners with ten OAl3Ni tetrahedra and edges with four OAlNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ni3+ and three Al3+ atoms to form OAl3Ni tetrahedra that share corners with twelve OAlNi3 tetrahedra and edges with three equivalent OAl3Ni tetrahedra.
DOI: 10.17188/1320715
title: Materials Data on MnAlO3 (SG:185) 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: 10.17188/1320716
title: Materials Data on AlMoO3 (SG:185) 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: 10.17188/1320717
title: Materials Data on Sr2AlGaW2O7 (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: 10.17188/1320718
title: Materials Data on Al2Ni2O7 (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: 10.17188/1320719
title: Materials Data on MoF5 by Materials Project

description: MoF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MoF5 ribbons oriented in the (0, 0, 1) direction. Mo5+ is bonded to six F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–F bond distances ranging from 1.87–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms.
DOI: 10.17188/1320720
title: Materials Data on MgTiO3 by Materials Project

description: MgTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.64 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OMg2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1320721
title: Materials Data on AlWO3 (SG:185) 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: 10.17188/1320722
title: Materials Data on Ca2Cu2O5 by Materials Project

description: Ca2Cu2O5 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 2.41–2.90 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted edge-sharing OCa4Cu2 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1320723
title: Materials Data on TiZnO3 by Materials Project

description: ZnTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1320724
title: Materials Data on Ti2O3 (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: 10.17188/1320726
title: Materials Data on Ca2Ti2O5 by Materials Project

description: Ca2Ti2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Ti3+ atoms to form distorted OCa4Ti2 octahedra that share corners with eight OCa2Ti2 tetrahedra, edges with two equivalent OCa4Ti2 octahedra, and edges with two OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1320727
title: Materials Data on Ca2Sb2O5 by Materials Project

description: Ca2Sb2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.77 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Sb3+ atoms to form distorted OCa4Sb2 octahedra that share corners with four equivalent OCa3Sb2 trigonal bipyramids, edges with two equivalent OCa4Sb2 octahedra, and faces with four equivalent OCa3Sb2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Sb3+ atoms to form distorted OCa3Sb2 trigonal bipyramids that share corners with two equivalent OCa4Sb2 octahedra, corners with six equivalent OCa3Sb2 trigonal bipyramids, an edgeedge with one OCa3Sb2 trigonal bipyramid, and faces with two equivalent OCa4Sb2 octahedra. The corner-sharing octahedral tilt angles are 53°.