cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663000
title: Materials Data on Hf2CuSiAs2 by Materials Project

description: (HfAs)2CuSi is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one copper molecule, one silicon molecule, and two HfAs clusters. In each HfAs cluster, Hf4+ is bonded in a single-bond geometry to one As3- atom. The Hf–As bond length is 2.31 Å. As3- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1663001
title: Materials Data on HoAlB4 by Materials Project

description: HoAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.63–2.75 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.28–2.37 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.87 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.88 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Al3+, and three B+1.50- atoms.
DOI: 10.17188/1663002
title: Materials Data on Li4MnH6(S2O9)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: 10.17188/1663003
title: Materials Data on Ca(ReO5)2 by Materials Project

description: Ca(ReO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two 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 2.33–2.60 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 2.34–2.75 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. In the fourth Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ca and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Ca and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a water-like geometry to two Ca atoms. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the eleventh O site, O is bonded in a linear geometry to one Ca and one Re atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Re atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Re atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Re atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a water-like geometry to two Ca atoms.
DOI: 10.17188/1663004
title: Materials Data on NaCoSO4F by Materials Project

description: NaCoSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.85 Å. The Na–F bond length is 2.18 Å. Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.16 Å) and two longer (2.17 Å) Co–O bond lengths. Both Co–F bond lengths are 1.97 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1663005
title: Materials Data on Li32Ti3Cr13O48 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: 10.17188/1663007
title: Materials Data on TaNb by Materials Project

description: TaNb crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ta is bonded in a 8-coordinate geometry to four equivalent Ta and four equivalent Nb atoms. All Ta–Ta bond lengths are 2.88 Å. All Ta–Nb bond lengths are 2.87 Å. Nb is bonded in a 8-coordinate geometry to four equivalent Ta and four equivalent Nb atoms. All Nb–Nb bond lengths are 2.88 Å.
DOI: 10.17188/1663008
title: Materials Data on GdSnPd2 by Materials Project

description: GdPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Gd–Pd bond lengths are 2.96 Å. All Gd–Sn bond lengths are 3.42 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.96 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Gd and eight equivalent Pd atoms.
DOI: 10.17188/1663009
title: Materials Data on Tb4(Al8Pd3)3 by Materials Project

description: Tb4(Pd3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Tb–Pd bond distances ranging from 3.32–3.56 Å. There are a spread of Tb–Al bond distances ranging from 3.09–3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Tb–Pd bond distances ranging from 3.32–3.54 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.26 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.75 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.76 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Tb and eight Al atoms. There are two shorter (2.59 Å) and six longer (2.61 Å) Pd–Al bond lengths. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.77 Å. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.63 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Tb, three Pd, and one Al atom. The Al–Al bond length is 2.81 Å. In the second Al site, Al is bonded to four Pd atoms to form distorted AlPd4 tetrahedra that share corners with six AlTbPd4 tetrahedra and edges with three AlPd4 tetrahedra. In the third Al site, Al is bonded to one Tb and four Pd atoms to form a mixture of distorted edge and corner-sharing AlTbPd4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Tb, three Pd, and one Al atom. The Al–Al bond length is 2.84 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Tb, three Pd, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.83 Å. In the ninth Al site, Al is bonded to one Tb and four Pd atoms to form a mixture of distorted edge and corner-sharing AlTbPd4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Tb, two Pd, and one Al atom. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Tb and two Pd atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Tb, two Pd, and one Al atom.
DOI: 10.17188/1663010
title: Materials Data on PrYMg4 by Materials Project

description: Mg4PrY is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg, three equivalent Pr, and three equivalent Y atoms to form a mixture of face, edge, and corner-sharing MgPr3Y3Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. All Mg–Pr bond lengths are 3.58 Å. All Mg–Y bond lengths are 3.58 Å. Pr is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Y atoms. All Pr–Y bond lengths are 3.74 Å. Y is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Pr atoms.
DOI: 10.17188/1663011
title: Materials Data on AgO by Materials Project

description: AgO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Ag–O bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three Ag2+ atoms.
DOI: 10.17188/1663012
title: Materials Data on Li6V(OF)3 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: 10.17188/1663014
title: Materials Data on KZrN3O11 by Materials Project

description: KZrN3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.89–3.39 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom.
DOI: 10.17188/1663016
title: Materials Data on KHgC2N2ClO by Materials Project

description: KHgC2N2OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.46 Å. Both K–O bond lengths are 2.90 Å. Hg2+ is bonded to two C3+ and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing HgC2Cl4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.04 Å) and one longer (2.05 Å) Hg–C bond lengths. All Hg–Cl bond lengths are 3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 2.44 Å. Cl1- is bonded to four equivalent Hg2+ and one O2- atom to form a mixture of edge and corner-sharing ClHg4O square pyramids.
DOI: 10.17188/1663017
title: Materials Data on CeSi2Rh3 by Materials Project

description: CeRh3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, twelve Rh, and six equivalent Si atoms. Both Ce–Ce bond lengths are 3.61 Å. There are a spread of Ce–Rh bond distances ranging from 3.11–3.56 Å. There are a spread of Ce–Si bond distances ranging from 3.17–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Rh–Si bond lengths are 2.46 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Rh–Si bond lengths. Si is bonded in a 6-coordinate geometry to three equivalent Ce and six Rh atoms.
DOI: 10.17188/1663018
title: Materials Data on KCrF3 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: 10.17188/1663019
title: Materials Data on LaHoTl2 by Materials Project

description: HoLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.37 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent La atoms.
DOI: 10.17188/1663020
title: Materials Data on MgMn(SiO3)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: 10.17188/1663021
title: Materials Data on RbGaAgF6 by Materials Project

description: RbAgGaF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 3.05–3.10 Å. Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ag–F bond distances ranging from 2.09–2.38 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Ga–F bond distances ranging from 1.89–1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Ag2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Ag2+, and one Ga3+ atom.
DOI: 10.17188/1663022
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1663023
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with seven equivalent TiMg10Ti2 cuboctahedra, and faces with thirteen equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.21 Å. Ti is bonded to ten equivalent Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with eighteen equivalent MgMg7Ti5 cuboctahedra, edges with eight equivalent MgMg7Ti5 cuboctahedra, edges with ten equivalent TiMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen equivalent MgMg7Ti5 cuboctahedra. Both Ti–Ti bond lengths are 2.89 Å.
DOI: 10.17188/1663024
title: Materials Data on Tm3Ir by Materials Project

description: Tm3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Tm–Ir bond distances ranging from 2.84–3.19 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.75 Å) and one longer (2.81 Å) Tm–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Tm atoms.
DOI: 10.17188/1663025
title: Materials Data on Gd5B3O13 by Materials Project

description: Gd5B3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.57 Å. In the second Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.38 Å) and three longer (2.67 Å) Gd–O bond lengths. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Gd and one B atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Gd atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Gd and one B atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Gd and one B atom.
DOI: 10.17188/1663027
title: Materials Data on Ti4CuS8 by Materials Project

description: Ti4CuS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.47 Å) Ti–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti+3.75+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STi3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms.