cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281317
title: Materials Data on Cs2Tb6Te7N2 by Materials Project

description: Cs2Tb6N2Te7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.36 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.17 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.27 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.27 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.17–3.19 Å. In the fourth Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.17–3.20 Å. In the fifth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.55 Å. In the second N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.56 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two Cs1+, four Tb3+, and two N3- atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms.
DOI: 10.17188/1281318
title: Materials Data on FeBiO3 by Materials Project

description: BiFeO3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three BiFeO3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.81 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Bi3+ atom.
DOI: 10.17188/1281319
title: Materials Data on TiO2 by Materials Project

description: TiO2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.87 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1281320
title: Materials Data on Cs2PO3F by Materials Project

description: Cs2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.18 Å. There are one shorter (3.26 Å) and two longer (3.62 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.27–3.67 Å. The Cs–F bond length is 3.19 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.
DOI: 10.17188/1281322
title: Materials Data on LuS by Materials Project

description: LuS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–S bond lengths are 2.69 Å. S is bonded to six equivalent Lu atoms to form a mixture of edge and corner-sharing SLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281323
title: Materials Data on KSO2F by Materials Project

description: KSO2F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. There are four shorter (2.90 Å) and two longer (3.00 Å) K–O bond lengths. There are one shorter (2.85 Å) and two longer (3.18 Å) K–F bond lengths. S4+ is bonded in a trigonal non-coplanar geometry to two equivalent O2- and one F1- atom. Both S–O bond lengths are 1.48 Å. The S–F bond length is 1.83 Å. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one S4+ atom.
DOI: 10.17188/1281324
title: Materials Data on BaEuFe2O5 by Materials Project

description: BaEuFe2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are four shorter (2.82 Å) and eight longer (3.06 Å) Ba–O bond lengths. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.53 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (1.99 Å) and four longer (2.02 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281334
title: Materials Data on Gd2Cl3 by Materials Project

description: Gd2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.70–2.87 Å. In the second Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.70–2.91 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.78–3.09 Å. In the fourth Gd site, Gd is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.76–3.13 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Gd atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Gd atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Gd atoms. In the fifth Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Gd atoms. In the sixth Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Gd atoms.
DOI: 10.17188/1281335
title: Materials Data on CoH32C8S4(NO5)2 (SG:14) 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: 10.17188/1281336
title: Materials Data on Ba2CuHgO4 by Materials Project

description: HgBa2CuO4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.95 Å) Ba–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281338
title: Materials Data on TbAl9(Fe2Si3)2 by Materials Project

description: TbAl9(Fe2Si3)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six Fe, eight Al, and six Si atoms. There are two shorter (3.16 Å) and four longer (3.33 Å) Tb–Fe bond lengths. There are two shorter (3.00 Å) and six longer (3.09 Å) Tb–Al bond lengths. There are a spread of Tb–Si bond distances ranging from 3.00–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, six Al, and four Si atoms. There are a spread of Fe–Al bond distances ranging from 2.59–2.84 Å. There are two shorter (2.40 Å) and two longer (2.41 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, seven Al, and two equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.54 Å. Both Fe–Si bond lengths are 2.31 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Tb, three Fe, two equivalent Al, and five Si atoms. Both Al–Al bond lengths are 2.64 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.81 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe, two equivalent Al, and two equivalent Si atoms. Both Al–Al bond lengths are 2.92 Å. Both Al–Si bond lengths are 2.93 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Tb, three Fe, four Al, and three equivalent Si atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Al–Al bond lengths. There are one shorter (2.65 Å) and two longer (2.71 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one Tb, three Fe, two Al, and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.57–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Tb, two equivalent Fe, six Al, and two Si atoms. There are one shorter (2.39 Å) and one longer (2.57 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to one Tb, two equivalent Fe, four Al, and three equivalent Si atoms. There are two shorter (2.58 Å) and one longer (2.73 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to one Tb, two equivalent Fe, five Al, and one Si atom.
DOI: 10.17188/1281339
title: Materials Data on Sr2MgSi2O7 by Materials Project

description: Sr2MgSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.82 Å. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Mg–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1281341
title: Materials Data on NaZnAsO4 by Materials Project

description: NaZnAsO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, corners with six equivalent AsO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.48 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra, edges with three equivalent ZnO4 tetrahedra, and a faceface with one NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.56 Å) Na–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–67°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded to two Na1+, one Zn2+, and one As5+ atom to form distorted edge-sharing ONa2ZnAs trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom.
DOI: 10.17188/1281342
title: Materials Data on Rb by Materials Project

description: Rb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.71–5.05 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.71–5.04 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.83–5.06 Å. In the fourth Rb site, Rb is bonded in a distorted hexagonal planar geometry to six Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.77–4.90 Å. In the fifth Rb site, Rb is bonded in a 7-coordinate geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.90–5.14 Å. In the sixth Rb site, Rb is bonded in a 8-coordinate geometry to nine Rb atoms. There are one shorter (4.89 Å) and one longer (5.00 Å) Rb–Rb bond lengths. In the seventh Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are one shorter (4.74 Å) and one longer (5.09 Å) Rb–Rb bond lengths. In the eighth Rb site, Rb is bonded in a 9-coordinate geometry to nine Rb atoms.
DOI: 10.17188/1281343
title: Materials Data on Na5ReO6 (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: 10.17188/1281344
title: Materials Data on LiNd(PO3)4 by Materials Project

description: LiNdP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are four shorter (2.00 Å) and two longer (2.57 Å) Li–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one P5+ atom.
DOI: 10.17188/1281345
title: Materials Data on BaCa(CO3)2 by Materials Project

description: BaCa(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom.
DOI: 10.17188/1281346
title: Materials Data on Ti2O7 by Materials Project

description: Ti2O7 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two trioxidane molecules and one TiO2 sheet oriented in the (0, 0, 1) direction. In the TiO2 sheet, there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.84 Å. In the second Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the third Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.84 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the third O site, O is bonded in a linear geometry to two Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the sixth O site, O is bonded in a linear geometry to two Ti atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms.