cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720562
title: Materials Data on Ce6Mg23P by Materials Project

description: Mg23Ce6P crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.49 Å. All Mg–Ce bond lengths are 3.59 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with four equivalent MgCe4Mg8 cuboctahedra, edges with two equivalent PCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ce bond lengths are 3.69 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.26 Å. All Mg–Ce bond lengths are 3.51 Å. Ce is bonded in a single-bond geometry to twelve Mg and one P atom. The Ce–P bond length is 2.88 Å. P is bonded to six equivalent Ce atoms to form PCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.
DOI: 10.17188/1720563
title: Materials Data on AlAgO3 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: 10.17188/1720564
title: Materials Data on Li2Cr3SnO8 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: 10.17188/1720565
title: Materials Data on Cs3W2N5 by Materials Project

description: Cs3W2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.97–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.62 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.95 Å) and two longer (3.01 Å) Cs–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.93 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms.
DOI: 10.17188/1720566
title: Materials Data on Sr2YCu2PbO7 by Materials Project

description: Sr2YCu2PbO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.81 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.16 Å) Cu–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.28 Å) and four longer (2.70 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.50+, and one Pb4+ atom to form a mixture of edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Pb4+ atoms to form OSr2Pb4 octahedra that share corners with four equivalent OSr2Pb4 octahedra and edges with twelve OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1720567
title: Materials Data on H2W2O7 by Materials Project

description: H2W2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. W6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 2.01–2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent W6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded to four equivalent W6+ atoms to form distorted corner-sharing OW4 tetrahedra.
DOI: 10.17188/1720568
title: Materials Data on MnPHO5 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: 10.17188/1720569
title: Materials Data on AmSi 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: 10.17188/1720570
title: Materials Data on AgSbWO7 by Materials Project

description: WAgSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is two shorter (1.91 Å) and four longer (1.94 Å) W–O bond length. Ag3+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.01–2.69 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 WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ag3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Ag3+, and one Sb5+ atom.
DOI: 10.17188/1720571
title: Materials Data on NbAgO3 by Materials Project

description: AgNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four Ag1+ atoms.
DOI: 10.17188/1720572
title: Materials Data on KNbWO7 by Materials Project

description: KNbWO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share edges with two equivalent KO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.72–2.95 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–39°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–38°. There is four shorter (1.93 Å) and two longer (2.00 Å) W–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one W atom.
DOI: 10.17188/1720573
title: Materials Data on Fe3NiSb2(PO4)6 by Materials Project

description: Fe3NiSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.10 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.16 Å) Ni–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.36 Å) Sb–O bond lengths. In the second Sb4+ site, Sb4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.36 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Sb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.
DOI: 10.17188/1720574
title: Materials Data on Cs3Sr by Materials Project

description: Cs3Sr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Sr atoms to form distorted CsCs8Sr4 cuboctahedra that share corners with four equivalent SrCs12 cuboctahedra, corners with fourteen equivalent CsCs8Sr4 cuboctahedra, edges with six equivalent SrCs12 cuboctahedra, edges with twelve equivalent CsCs8Sr4 cuboctahedra, faces with four equivalent SrCs12 cuboctahedra, and faces with sixteen equivalent CsCs8Sr4 cuboctahedra. There are a spread of Cs–Cs bond distances ranging from 5.05–5.29 Å. There are two shorter (5.03 Å) and two longer (5.17 Å) Cs–Sr bond lengths. Sr is bonded to twelve equivalent Cs atoms to form distorted SrCs12 cuboctahedra that share corners with six equivalent SrCs12 cuboctahedra, corners with twelve equivalent CsCs8Sr4 cuboctahedra, edges with eighteen equivalent CsCs8Sr4 cuboctahedra, faces with eight equivalent SrCs12 cuboctahedra, and faces with twelve equivalent CsCs8Sr4 cuboctahedra.
DOI: 10.17188/1720575
title: Materials Data on Ba7Ga4P9 by Materials Project

description: Ba7Ga4P9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.89- atoms. There are a spread of Ba–P bond distances ranging from 3.27–3.67 Å. In the second Ba2+ site, Ba2+ is bonded to seven P+2.89- atoms to form distorted BaP7 pentagonal bipyramids that share corners with five equivalent BaP7 pentagonal bipyramids, corners with five GaP4 tetrahedra, edges with three equivalent BaP7 pentagonal bipyramids, edges with two equivalent GaP4 tetrahedra, faces with two equivalent BaP7 pentagonal bipyramids, and a faceface with one GaP4 tetrahedra. There are a spread of Ba–P bond distances ranging from 3.22–3.55 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five P+2.89- atoms. There are one shorter (3.04 Å) and four longer (3.16 Å) Ba–P bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four P+2.89- atoms to form GaP4 tetrahedra that share corners with six equivalent BaP7 pentagonal bipyramids, corners with three GaP4 tetrahedra, and faces with two equivalent BaP7 pentagonal bipyramids. There are a spread of Ga–P bond distances ranging from 2.37–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four P+2.89- atoms to form GaP4 tetrahedra that share corners with four equivalent BaP7 pentagonal bipyramids, corners with two equivalent GaP4 tetrahedra, edges with four equivalent BaP7 pentagonal bipyramids, and an edgeedge with one GaP4 tetrahedra. There are a spread of Ga–P bond distances ranging from 2.43–2.48 Å. There are five inequivalent P+2.89- sites. In the first P+2.89- site, P+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms. In the second P+2.89- site, P+2.89- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms. In the third P+2.89- site, P+2.89- is bonded in a distorted trigonal planar geometry to five Ba2+ and two equivalent Ga3+ atoms. In the fourth P+2.89- site, P+2.89- is bonded in a 7-coordinate geometry to five Ba2+ and two Ga3+ atoms. In the fifth P+2.89- site, P+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom.
DOI: 10.17188/1720576
title: Materials Data on SrMg3 by Materials Project

description: SrMg3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr is bonded to two equivalent Sr and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr2Mg10 cuboctahedra. Both Sr–Sr bond lengths are 3.63 Å. There are a spread of Sr–Mg bond distances ranging from 3.42–3.54 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Mg atoms. All Mg–Mg bond lengths are 3.38 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and two equivalent Mg atoms.
DOI: 10.17188/1720577
title: Materials Data on Fe2CuO4 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: 10.17188/1720578
title: Materials Data on LiMoP2O7 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: 10.17188/1720579
title: Materials Data on CaMnWO6 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: 10.17188/1720580
title: Materials Data on GaO5 by Materials Project

description: GaO5 crystallizes in the trigonal P3c1 space group. The structure is two-dimensional and consists of two water molecules; two GaO4 sheets oriented in the (0, 0, 1) direction; and six GaO5 sheets oriented in the (0, 0, 1) direction. In each GaO4 sheet, Ga is bonded in a trigonal planar geometry to three equivalent O atoms. All Ga–O bond lengths are 1.84 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one O atom. The O–O bond length is 1.55 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In each GaO5 sheet, Ga is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is one shorter (1.80 Å) and three longer (1.92 Å) Ga–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All O–O bond lengths are 1.45 Å. In the second O site, O is bonded in a distorted water-like geometry to one Ga and one O atom. In the third O site, O is bonded in a single-bond geometry to one Ga atom.
DOI: 10.17188/1720583
title: Materials Data on Dy3Os by Materials Project

description: Dy3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are a spread of Dy–Os bond distances ranging from 2.86–3.17 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.77 Å) and one longer (2.82 Å) Dy–Os bond lengths. Os is bonded in a 8-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1720584
title: Materials Data on Li(CrS2)2 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: 10.17188/1720585
title: Materials Data on Ta8V(CS2)4 by Materials Project

description: Ta8V(CS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TaC3S3 octahedra, edges with nine equivalent TaC3S3 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.55 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with two equivalent VS6 octahedra, corners with three equivalent TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. All Ta–C bond lengths are 2.24 Å. There are one shorter (2.50 Å) and two longer (2.53 Å) Ta–S bond lengths. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–S bond lengths are 2.43 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.75+ atoms to form CTa6 octahedra that share corners with six equivalent STa3V trigonal pyramids, edges with six CTa6 octahedra, and edges with four equivalent STa3V trigonal pyramids. In the second C4- site, C4- is bonded to six equivalent Ta+3.75+ atoms to form CTa6 octahedra that share edges with six equivalent CTa6 octahedra and edges with six equivalent STa3V trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.75+ atoms. In the second S2- site, S2- is bonded to three Ta+3.75+ and one V2+ atom to form distorted STa3V trigonal pyramids that share corners with three equivalent CTa6 octahedra, corners with five equivalent STa3V trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3V trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.