cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200587
title: Materials Data on Li3(CuO2)2 by Materials Project

description: Li3Cu2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (2.00 Å) and two longer (2.04 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There is two shorter (1.88 Å) and two longer (2.01 Å) Li–O bond length. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids.
DOI: 10.17188/1200588
title: Materials Data on PrTe by Materials Project

description: PrTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing PrTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Te bond lengths are 3.21 Å. Te is bonded to six equivalent Pr atoms to form a mixture of edge and corner-sharing TePr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200589
title: Materials Data on NbO2 by Materials Project

description: NbO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.04 Å) and four longer (2.10 Å) Nb–O bond lengths. O2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1200590
title: Materials Data on BiO2 by Materials Project

description: BiO2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.66 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Bi atoms. In the second O site, O is bonded to four equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1200591
title: Materials Data on GaAs by Materials Project

description: GaAs is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent As3- atoms to form corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.49 Å. As3- is bonded to four equivalent Ga3+ atoms to form corner-sharing AsGa4 tetrahedra.
DOI: 10.17188/1200592
title: Materials Data on Ni2B by Materials Project

description: Ni2B is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a 10-coordinate geometry to eight equivalent Ni+1.50+ and two equivalent B3- atoms. Both B–B bond lengths are 2.13 Å.
DOI: 10.17188/1200593
title: Materials Data on NdS2 by Materials Project

description: NdS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Nd–S bond lengths are 3.28 Å. S+1.50- is bonded to six equivalent Nd3+ and six equivalent S+1.50- atoms to form a mixture of edge, corner, and face-sharing SNd6S6 cuboctahedra. All S–S bond lengths are 2.80 Å.
DOI: 10.17188/1200594
title: Materials Data on LiCuO2 by Materials Project

description: LiCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.13 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Li1+ and three equivalent Cu3+ atoms to form a mixture of edge and corner-sharing OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200595
title: Materials Data on CuO2 by Materials Project

description: CuO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CuO2 sheets oriented in the (0, 0, 1) direction. Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.94 Å. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu atoms.
DOI: 10.17188/1200596
title: Materials Data on Y5Si3 by Materials Project

description: Y5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Y–Si bond distances ranging from 2.92–3.44 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.05 Å. Si is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1200597
title: Materials Data on CuPO4F by Materials Project

description: CuPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–F bond lengths are 1.95 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–F bond lengths are 1.95 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. F is bonded in a bent 150 degrees geometry to two Cu atoms.
DOI: 10.17188/1200598
title: Materials Data on Li(CuO2)2 by Materials Project

description: Li(CuO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.99 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 1.97 Å. O is bonded to one Li and three equivalent Cu atoms to form a mixture of distorted edge and corner-sharing OLiCu3 trigonal pyramids.
DOI: 10.17188/1200599
title: Materials Data on NdF3 by Materials Project

description: NdF3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.58 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms.
DOI: 10.17188/1200600
title: Materials Data on VTc by Materials Project

description: VTc is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All V–Tc bond lengths are 2.62 Å. Tc3- is bonded in a body-centered cubic geometry to eight equivalent V3+ atoms.
DOI: 10.17188/1200601
title: Materials Data on Li2TiPCO7 by Materials Project

description: Li2TiCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.65 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Ti3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1200604
title: Materials Data on LiCuPO4F by Materials Project

description: LiCuPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with two equivalent CuO4F2 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent CuO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. The Li–F bond length is 1.86 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO4F square pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.98 Å) and two longer (2.04 Å) Cu–O bond lengths. Both Cu–F bond lengths are 1.92 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent LiO4F square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.90 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–F bond lengths are 2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO4F2 octahedra, corners with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms.
DOI: 10.17188/1200605
title: Materials Data on SmTl by Materials Project

description: SmTl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1200606
title: Materials Data on LiTiO2 by Materials Project

description: LiTiO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.14 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200607
title: Materials Data on LiTiPCO7 by Materials Project

description: LiTiCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid, a cornercorner with one PO4 tetrahedra, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 pentagonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 pentagonal pyramids and a cornercorner with one LiO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Ti4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom.
DOI: 10.17188/1200608
title: Materials Data on BeO by Materials Project

description: BeO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form corner-sharing BeO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Be–O bond length. O2- is bonded to four equivalent Be2+ atoms to form corner-sharing OBe4 tetrahedra.
DOI: 10.17188/1200609
title: Materials Data on LiTiPO4F by Materials Project

description: LiTiPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with two equivalent TiO4F2 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent TiO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. The Li–F bond length is 1.94 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO4F square pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (1.96 Å) and two longer (2.11 Å) Ti–O bond lengths. Both Ti–F bond lengths are 2.04 Å. In the second Ti3+ site, Ti3+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra, corners with four equivalent LiO4F square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.02 Å) and two longer (2.05 Å) Ti–O bond lengths. Both Ti–F bond lengths are 2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO4F2 octahedra, corners with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 30–54°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ti3+, and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ti3+ atoms.
DOI: 10.17188/1200610
title: Materials Data on TiO2 by Materials Project

description: TiO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TiO2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 1.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1200611
title: Materials Data on TiPO4 by Materials Project

description: TiPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom.
DOI: 10.17188/1200612
title: Materials Data on TiPO4F by Materials Project

description: TiPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. Both Ti–F bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. Both Ti–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.