cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319298
title: Materials Data on YCuF5 by Materials Project

description: YCuF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Y–F bond distances ranging from 2.12–2.21 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.82 Å) and four longer (2.48 Å) Cu–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cu2+ atoms. Both F–Cu bond lengths are 2.48 Å. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cu2+ atoms. Both F–Cu bond lengths are 2.48 Å. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cu2+ atoms. The F–Y bond length is 2.18 Å.
DOI: 10.17188/1319299
title: Materials Data on Ca2V3O8 (SG:12) 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: 10.17188/1319300
title: Materials Data on Al2Co2O7 by Materials Project

description: Co2Al2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is four shorter (1.84 Å) and two longer (1.86 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Co–O bond distances ranging from 1.84–1.86 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is four shorter (1.84 Å) and two longer (1.86 Å) Co–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Al–O bond distances ranging from 2.00–2.19 Å. In the second Al3+ site, Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Al–O bond distances ranging from 2.00–2.20 Å. In the third Al3+ site, Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Al–O bond distances ranging from 2.00–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form OAl4 tetrahedra that share corners with sixteen OAl4 tetrahedra and edges with six OAl2Co2 tetrahedra. In the second O2- site, O2- is bonded to two Co4+ and two Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2Co2 tetrahedra. In the third O2- site, O2- is bonded to two Co4+ and two Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2Co2 tetrahedra. In the fourth O2- site, O2- is bonded to two Co4+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2Co2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Co4+ and two Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2Co2 tetrahedra.
DOI: 10.17188/1319301
title: Materials Data on CrS2 by Materials Project

description: CrS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1319302
title: Materials Data on V2ZnS4 by Materials Project

description: V2ZnS4 is Spinel structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.41–2.46 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.40–2.47 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.41–2.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Zn–S bond distances ranging from 2.31–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SV3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fifth S2- site, S2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SV3Zn trigonal pyramids. In the sixth S2- site, S2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SV3Zn trigonal pyramids.
DOI: 10.17188/1319303
title: Materials Data on CaFe2S5 by Materials Project

description: CaFe2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.25 Å. Fe2+ is bonded to five S+1.20- atoms to form a mixture of distorted corner and edge-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.09–2.27 Å. There are three inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Fe2+ atoms. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Fe2+ atoms. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Fe2+ atom.
DOI: 10.17188/1319304
title: Materials Data on Ti2ZnS5 by Materials Project

description: Ti2ZnS5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.19–2.49 Å. Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.58–3.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing STi2Zn2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319305
title: Materials Data on V2ZnS5 by Materials Project

description: V2ZnS5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.10–2.45 Å. In the second V4+ site, V4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.09–2.45 Å. Zn2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.45–3.00 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two V4+ and two equivalent Zn2+ atoms to form corner-sharing SV2Zn2 tetrahedra. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent V4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent V4+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Zn2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319306
title: Materials Data on Ca3Ti2O7 (SG:36) 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: 10.17188/1319308
title: Materials Data on Al(CuS2)3 by Materials Project

description: Al(CuS2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra and corners with four CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.26 Å) Cu–S bond lengths. In the second Cu3+ site, Cu3+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Cu–S bond lengths are 2.25 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with eight CuS4 tetrahedra. All Al–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Al3+ atom.
DOI: 10.17188/1319309
title: Materials Data on Ca2CuRhO6 by Materials Project

description: Ca2RhCuO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. Rh is bonded in an octahedral geometry to six O atoms. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Rh atom. In the second O site, O is bonded in a 4-coordinate geometry to two Ca, one Rh, and one Cu atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Rh atom. In the fourth O site, O is bonded to three Ca, one Rh, and one Cu atom to form a mixture of distorted corner and face-sharing OCa3CuRh trigonal bipyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Rh, and one Cu atom. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Rh, and one Cu atom.
DOI: 10.17188/1319310
title: Materials Data on CaTiF6 by Materials Project

description: CaTiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ca–F bond lengths are 2.27 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti4+ atom.
DOI: 10.17188/1319312
title: Materials Data on BaCa3(CuN2)2 by Materials Project

description: BaCa3(CuN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.04 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.43 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Cu–N bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.81 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the second N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the third N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, three Ca2+, and one Cu2+ atom.
DOI: 10.17188/1319313
title: Materials Data on Al(BiO3)3 (SG:9) 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: 10.17188/1319316
title: Materials Data on Ba2Ti3O8 by Materials Project

description: Ba2Ti3O8 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ba2Ti3O8 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent TiO5 square pyramids. There are eight shorter (2.79 Å) and four longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent TiO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.91 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with two equivalent TiO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.07 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms.
DOI: 10.17188/1319317
title: Materials Data on Ba2Ca3Tl2Cr4O12 by Materials Project

description: Ba2Ca3Cr4Tl2O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.10 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.71 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.52 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.98 Å. In the second Cr3+ site, Cr3+ is bonded to five O2- atoms to form CrO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CrO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.92 Å) and four longer (2.01 Å) Cr–O bond length. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one CrO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tl–O bond distances ranging from 2.41–2.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cr3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+, one Cr3+, and one Tl1+ atom to form a mixture of distorted edge and corner-sharing OBa4TlCr octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1319318
title: Materials Data on Ti4ZnO8 by Materials Project

description: Ti4ZnO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six TiO6 octahedra. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 2.09 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Zn–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1319319
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.93–2.04 Å. In the second Sb site, Sb is bonded in a tetrahedral geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.89–1.94 Å. In the third Sb site, Sb is bonded in a tetrahedral geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.89–1.93 Å. In the fourth Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.97 Å) and one longer (1.99 Å) Sb–O bond length. In the fifth Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.97 Å) and one longer (1.98 Å) Sb–O bond length. In the sixth Sb site, Sb is bonded to five O atoms to form edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.94–2.04 Å. In the seventh Sb site, Sb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.27 Å. In the eighth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.26 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Sb atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a distorted linear geometry to two Sb atoms. In the fourth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifth O site, O is bonded in a water-like geometry to two Sb atoms. In the sixth O site, O is bonded in a linear geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms.