cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701312
title: Materials Data on LiMn(PO3)4 by Materials Project

description: LiMn(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 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 MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1701316
title: Materials Data on Er2AlCd by Materials Project

description: Er2CdAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Al atoms. All Er–Cd bond lengths are 3.15 Å. All Er–Al bond lengths are 3.15 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1701317
title: Materials Data on TeMo6(NO6)4 by Materials Project

description: Mo6Te(NO11)2N2O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules; four hydrogen peroxide molecules; and two Mo6Te(NO11)2 ribbons oriented in the (0, 0, 1) direction. In each Mo6Te(NO11)2 ribbon, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.42 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.71–2.02 Å. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one N2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1701318
title: Materials Data on Sb2Te3 by Materials Project

description: Sb2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sb2Te3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.85–3.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (3.14 Å) and two longer (3.48 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ and three Te2- atoms. There are two shorter (3.13 Å) and one longer (3.21 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sb3+ and three Te2- atoms. There are one shorter (2.83 Å) and one longer (2.91 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Te2- atoms.
DOI: 10.17188/1701321
title: Materials Data on Sr2HBr2 by Materials Project

description: Sr2HBr2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2HBr2 cluster. Sr is bonded in a linear geometry to one H and one Br atom. The Sr–H bond length is 2.29 Å. The Sr–Br bond length is 2.71 Å. H is bonded in a linear geometry to two equivalent Sr atoms. Br is bonded in a single-bond geometry to one Sr atom.
DOI: 10.17188/1701322
title: Materials Data on Zr5Sn3P by Materials Project

description: Zr5Sn3P crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.03 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent P atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.26 Å. Both Zr–P bond lengths are 2.62 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. P is bonded to six equivalent Zr atoms to form face-sharing PZr6 octahedra.
DOI: 10.17188/1701323
title: Materials Data on Li3V3P8O29 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: 10.17188/1701324
title: Materials Data on Mg2Fe by Materials Project

description: Mg2Fe crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Fe sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Fe atoms. All Mg–Fe bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Fe atoms. Both Mg–Fe bond lengths are 2.80 Å. Fe is bonded in a 8-coordinate geometry to six Mg and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.32 Å.
DOI: 10.17188/1701325
title: Materials Data on H2WO4 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: 10.17188/1701326
title: Materials Data on Sr4MnN4 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: 10.17188/1701327
title: Materials Data on LaUO4 by Materials Project

description: ULaO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.14 Å) and six longer (2.36 Å) U–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.52 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one U5+ and three equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa3U tetrahedra. In the second O2- site, O2- is bonded to three equivalent U5+ and one La3+ atom to form a mixture of corner and edge-sharing OLaU3 tetrahedra.
DOI: 10.17188/1701328
title: Materials Data on ZrCrSi by Materials Project

description: ZrCrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.70–2.82 Å. Cr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.45–2.61 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Cr2+ atoms.
DOI: 10.17188/1701329
title: Materials Data on Ce3I by Materials Project

description: Ce3I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a distorted see-saw-like geometry to four equivalent I atoms. All Ce–I bond lengths are 3.36 Å. I is bonded to twelve equivalent Ce atoms to form a mixture of corner and face-sharing ICe12 cuboctahedra.
DOI: 10.17188/1701330
title: Materials Data on YMg by Materials Project

description: MgY is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent MgY3Mg9 cuboctahedra, corners with twelve equivalent YY9Mg3 cuboctahedra, edges with six equivalent YY9Mg3 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with eight equivalent YY9Mg3 cuboctahedra, and faces with twelve equivalent MgY3Mg9 cuboctahedra. There are three shorter (3.31 Å) and six longer (3.42 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.46 Å. Y is bonded to three equivalent Mg and nine equivalent Y atoms to form YY9Mg3 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent MgY3Mg9 cuboctahedra, edges with twelve equivalent YY9Mg3 cuboctahedra, faces with eight equivalent MgY3Mg9 cuboctahedra, and faces with twelve equivalent YY9Mg3 cuboctahedra. There are six shorter (3.42 Å) and three longer (3.51 Å) Y–Y bond lengths.
DOI: 10.17188/1701331
title: Materials Data on Sm3Mg2WS8 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: 10.17188/1701332
title: Materials Data on Pd3Rh by Materials Project

description: Pd3Rh is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rh is bonded to twelve Pd atoms to form RhPd12 cuboctahedra that share corners with four equivalent RhPd12 cuboctahedra, corners with eight equivalent PdPd8Rh4 cuboctahedra, edges with eight equivalent RhPd12 cuboctahedra, edges with sixteen equivalent PdPd8Rh4 cuboctahedra, faces with four equivalent RhPd12 cuboctahedra, and faces with fourteen PdPd8Rh4 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.79 Å) Rh–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Rh and eight Pd atoms to form PdPd8Rh4 cuboctahedra that share corners with twelve equivalent PdPd8Rh4 cuboctahedra, edges with eight equivalent RhPd12 cuboctahedra, edges with sixteen PdPd8Rh4 cuboctahedra, faces with four equivalent RhPd12 cuboctahedra, and faces with fourteen PdPd8Rh4 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.79 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent Rh and eight equivalent Pd atoms to form PdPd8Rh4 cuboctahedra that share corners with four equivalent PdPd8Rh4 cuboctahedra, corners with eight equivalent RhPd12 cuboctahedra, edges with twenty-four PdPd8Rh4 cuboctahedra, faces with six equivalent RhPd12 cuboctahedra, and faces with twelve PdPd8Rh4 cuboctahedra.
DOI: 10.17188/1701333
title: Materials Data on NbInTc2 by Materials Project

description: NbTc2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbTc2In ribbons oriented in the (1, 0, 0) direction. Nb5+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.23 Å. Tc3- is bonded in a linear geometry to one Nb5+ and one In1+ atom. The Tc–In bond length is 2.75 Å. In1+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1701334
title: Materials Data on Ba2YTlCo2O7 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: 10.17188/1701335
title: Materials Data on MgCoMoS4 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: 10.17188/1701337
title: Materials Data on LiMnBO4 by Materials Project

description: LiMnBO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent BO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of B–O bond distances ranging from 1.46–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn4+, and one B3+ atom.
DOI: 10.17188/1701339
title: Materials Data on Sr3MnRuO7 by Materials Project

description: Sr3MnRuO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.91 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Ru6+ atom to form a mixture of distorted edge and corner-sharing OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 8–49°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Mn2+ atoms to form distorted OSr4Mn2 octahedra that share corners with four OSr5Ru octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ru6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn2+, and one Ru6+ atom.
DOI: 10.17188/1701340
title: Materials Data on MgAgAu2 by Materials Project

description: MgAu2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgAu2Ag ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Au atoms. Both Mg–Au bond lengths are 2.48 Å. Au is bonded in a linear geometry to one Mg and one Ag atom. The Au–Ag bond length is 2.68 Å. Ag is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1701341
title: Materials Data on NaBiSe2 by Materials Project

description: NaBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Na–Se bond lengths are 3.06 Å. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–Se bond lengths are 2.98 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeNa3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1701342
title: Materials Data on MgGeRu2 by Materials Project

description: MgRu2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgRu2Ge ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ru atoms. Both Mg–Ru bond lengths are 2.74 Å. Ru is bonded in a linear geometry to one Mg and one Ge atom. The Ru–Ge bond length is 2.29 Å. Ge is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1701343
title: Materials Data on Ti3(HO2)4 by Materials Project

description: Ti3O8H4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four H2O ribbons oriented in the (0, 1, 0) direction and four H2Ti3O7 ribbons oriented in the (0, 1, 0) direction. In each H2O ribbon, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.48 Å. O2- is bonded in a distorted T-shaped geometry to three H1+ atoms. In each H2Ti3O7 ribbon, there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.79–1.88 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.49 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Ti4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms.