cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271238
title: Materials Data on CuSeO3 by Materials Project

description: CuSeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.04 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Cu–O bond length. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.80 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.
DOI: 10.17188/1271239
title: Materials Data on RbSiBiS4 by Materials Project

description: RbBiSiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.67 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one Si4+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Si4+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Si4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1271240
title: Materials Data on LuSBr by Materials Project

description: LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 32°. Both Lu–S bond lengths are 2.45 Å. There are two shorter (2.93 Å) and two longer (3.10 Å) Lu–Br bond lengths. S2- is bonded in a water-like geometry to two equivalent Lu3+ atoms. Br1- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing BrLu4 trigonal pyramids.
DOI: 10.17188/1271245
title: Materials Data on Li9Ga3P8O29 by Materials Project

description: Li9Ga3P8O29 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.85 Å) and three longer (2.12 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.40 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. 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 three equivalent GaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is one shorter (1.52 Å) and three longer (1.56 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 two equivalent GaO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1271246
title: Materials Data on NdSn2P10Cl37O12 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: 10.17188/1271248
title: Materials Data on SbSO2F5 by Materials Project

description: SbSO2F5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbSO2F5 clusters. Sb3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Sb–O bond length is 2.17 Å. There is four shorter (1.90 Å) and one longer (1.91 Å) Sb–F bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1271249
title: Materials Data on AgHgSBr by Materials Project

description: AgHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted AgS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent AgS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one AgS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 61°. Both Ag–S bond lengths are 2.55 Å. There are one shorter (2.73 Å) and one longer (3.00 Å) Ag–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.42 Å. Both Hg–Br bond lengths are 3.16 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent AgS2Br2 tetrahedra, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent AgS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Both Hg–S bond lengths are 2.41 Å. All Hg–Br bond lengths are 3.43 Å. S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1271250
title: Materials Data on Na3NO4 by Materials Project

description: Na3NO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.14 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. All N–O bond lengths are 1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one N5+ atom.
DOI: 10.17188/1271251
title: Materials Data on Li4Be3As3ClO12 by Materials Project

description: Li4Be3As3O12Cl crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three equivalent LiClO3 tetrahedra, corners with three equivalent BeO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. All Li–O bond lengths are 2.00 Å. The Li–Cl bond length is 2.47 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent AsO4 tetrahedra. All Be–O bond lengths are 1.64 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent BeO4 tetrahedra. All As–O bond lengths are 1.72 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Be2+, and one As5+ atom. Cl1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1271252
title: Materials Data on NaYbP2O7 by Materials Project

description: NaYbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.36 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 three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one P5+ atom.
DOI: 10.17188/1271253
title: Materials Data on AsSXe2(OF3)3 by Materials Project

description: Xe2S(OF)3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2S(OF)3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2S(OF)3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.31 Å. The Xe–F bond length is 2.01 Å. In the second Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.29 Å. The Xe–F bond length is 2.02 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There are a spread of S–O bond distances ranging from 1.42–1.50 Å. The S–F bond length is 1.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1271254
title: Materials Data on KLaCr2O8 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1271255
title: Materials Data on Ho2Ge2O7 by Materials Project

description: Ho2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent HoO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.56 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent HoO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1271257
title: Materials Data on Nd4(GeS4)3 by Materials Project

description: Nd4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.07 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are six shorter (2.89 Å) and three longer (3.40 Å) Nd–S bond lengths. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Ge4+ atom. In the third S2- site, S2- is bonded to three Nd3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SNd3Ge tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ge4+ atom.
DOI: 10.17188/1271258
title: Materials Data on Cs2Li3F5 by Materials Project

description: Cs2Li3F5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.90 Å) and one longer (3.23 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.90–3.30 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.83–2.13 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form corner-sharing FLi5 trigonal bipyramids. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Cs1+ and three Li1+ atoms.
DOI: 10.17188/1271259
title: Materials Data on CsZr2(PO4)3 by Materials Project

description: CsZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent ZrO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are six shorter (3.07 Å) and six longer (3.56 Å) Cs–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent CsO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one CsO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–34°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1271262
title: Materials Data on CaTeO3 by Materials Project

description: CaTeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.57 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.71 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted corner-sharing OCa3Te tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted corner-sharing OCa3Te trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom.