cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192171
title: Materials Data on Sc2Re3Si4 by Materials Project

description: Sc2Re3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sc3+ is bonded to seven Si4- atoms to form ScSi7 pentagonal bipyramids that share corners with four equivalent ReSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent ReSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent ReSi6 pentagonal pyramids, faces with two equivalent ReSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. There are two inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to six Si4- atoms to form ReSi6 octahedra that share corners with four equivalent ReSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent ReSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent ReSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.52–2.63 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to six Si4- atoms to form distorted ReSi6 pentagonal pyramids that share corners with three equivalent ReSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent ReSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent ReSi6 pentagonal pyramids, faces with two equivalent ReSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Re–Si bond distances ranging from 2.42–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc3+, five Re+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four Re+3.33+, and one Si4- atom.
DOI: 10.17188/1192175
title: Materials Data on CaAlF5 by Materials Project

description: CaAlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AlF6 octahedra, edges with two equivalent AlF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Ca–F bond distances ranging from 2.23–2.62 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Al–F bond distances ranging from 1.77–1.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Al3+ atom.
DOI: 10.15468/6m3aky
title: A new congrid eel (Teleostei: Anguilliformes: Congridae) from the Western Pacific with an analysis of its relationships

description: This dataset contains the digitized treatments in Plazi based on the original journal article Smith, David G., Karmovskaya, Emma S., Silva, João Paulo Capretz Batista Da (2020): A new congrid eel (Teleostei: Anguilliformes: Congridae) from the Western Pacific with an analysis of its relationships. Zootaxa 4845 (2): 191-210, DOI: https://doi.org/10.11646/zootaxa.4845.2.2
DOI: 10.17188/1192176
title: Materials Data on Sr2GdRuO6 by Materials Project

description: Sr2GdRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.54–2.95 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.27 Å) and two longer (2.28 Å) Gd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Gd3+, and one Ru5+ atom to form distorted corner-sharing OSr2GdRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Gd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Gd3+, and one Ru5+ atom.
DOI: 10.17188/1192177
title: Materials Data on Si by Materials Project

description: Si is BC8 structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 trigonal pyramids. There are one shorter (2.34 Å) and three longer (2.39 Å) Si–Si bond lengths.
DOI: 10.17188/1192178
title: Materials Data on Sc2(SO4)3 by Materials Project

description: Sc2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. All S–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom.
DOI: 10.17188/1192179
title: Materials Data on GdSO4F by Materials Project

description: GdSO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Gd–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Gd3+ atoms.
DOI: 10.17188/1192180
title: Materials Data on LiCaPO4 by Materials Project

description: LiCaPO4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.58 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO4 tetrahedra. There is one shorter (1.56 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1192181
title: Materials Data on Cs2Ti(GeO3)3 by Materials Project

description: Cs2Ti(GeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.28 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ti4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1192182
title: Materials Data on Dy3(AlNi3)2 by Materials Project

description: Dy3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.78 Å) and four longer (3.01 Å) Dy–Ni bond lengths. All Dy–Al bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.57 Å. Both Ni–Al bond lengths are 2.47 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Dy and six equivalent Ni atoms.
DOI: 10.17188/1192184
title: Materials Data on La3Sn by Materials Project

description: La3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All La–Sn bond lengths are 3.57 Å. Sn is bonded to twelve equivalent La atoms to form a mixture of corner and face-sharing SnLa12 cuboctahedra.
DOI: 10.17188/1192185
title: Materials Data on BS4N4F3 by Materials Project

description: BF3(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four boron trifluoride molecules.
DOI: 10.17188/1192186
title: Materials Data on Rb2Cd3Se4 by Materials Project

description: Rb2Cd3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with eleven CdSe4 tetrahedra, edges with two equivalent RbSe6 octahedra, edges with two equivalent RbSe7 pentagonal bipyramids, edges with five CdSe4 tetrahedra, and faces with two equivalent RbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.62–3.92 Å. In the second Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share corners with ten CdSe4 tetrahedra, edges with two equivalent RbSe6 octahedra, edges with two equivalent RbSe7 pentagonal bipyramids, edges with four CdSe4 tetrahedra, and faces with two equivalent RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.51–3.71 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent RbSe6 octahedra, corners with three equivalent RbSe7 pentagonal bipyramids, corners with four CdSe4 tetrahedra, an edgeedge with one RbSe6 octahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and edges with two CdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–92°. There are a spread of Cd–Se bond distances ranging from 2.66–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 tetrahedra that share corners with two equivalent RbSe6 octahedra, corners with five equivalent RbSe7 pentagonal bipyramids, corners with four equivalent CdSe4 tetrahedra, edges with two equivalent RbSe6 octahedra, an edgeedge with one RbSe7 pentagonal bipyramid, and edges with two equivalent CdSe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cd–Se bond distances ranging from 2.64–2.79 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Cd2+ atoms. In the second Se2- site, Se2- is bonded to three Rb1+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing SeRb3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms.
DOI: 10.17188/1192187
title: Materials Data on ZnTeO3 by Materials Project

description: ZnTeO3 is Antimony trioxide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.31 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom.
DOI: 10.17188/1192188
title: Materials Data on ZrAs by Materials Project

description: ZrAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six As3- atoms to form a mixture of corner, edge, and face-sharing ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.68 Å) and three longer (2.82 Å) Zr–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner and edge-sharing AsZr6 octahedra. In the second As3- site, As3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing AsZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1192189
title: Materials Data on Ba3PrRu2O9 by Materials Project

description: Ba3PrRu2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent PrO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 Å) Ba–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–O bond lengths are 2.33 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.95 Å) and three longer (2.07 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°.
DOI: 10.17188/1192190
title: Materials Data on Gd3OsO7 by Materials Project

description: Gd3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.69 Å) Gd–O bond lengths. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.95 Å) and four longer (1.99 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Os5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Os5+ atoms. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1192191
title: Materials Data on Yb5Sb3 by Materials Project

description: Yb5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to five Sb atoms to form distorted edge-sharing YbSb5 square pyramids. There are one shorter (3.20 Å) and four longer (3.27 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.08–3.43 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to six Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.76 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Yb atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1192193
title: Materials Data on ZrSe3 by Materials Project

description: ZrSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrSe3 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Zr–Se bond distances ranging from 2.76–2.91 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the third Se+1.33- site, Se+1.33- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SeZr4 trigonal pyramids.
DOI: 10.17188/1192194
title: Materials Data on Sr(Ni2B)6 by Materials Project

description: SrNi12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Sr–B bond lengths are 3.19 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.11 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.06 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Sr2+ and seven Ni+1.33+ atoms.
DOI: 10.17188/1192195
title: Materials Data on CaTi4(PO4)6 by Materials Project

description: CaTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.05 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four 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 3-coordinate geometry to one Ca2+, 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.