cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270991
title: Materials Data on BaLa2Te5O14 by Materials Project

description: BaLa2Te5O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.67 Å. There are three inequivalent Te4+ sites. In the first 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 1.89–2.69 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.92 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.20 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent La3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to one Ba2+, two equivalent La3+, and one Te4+ atom to form distorted corner-sharing OBaLa2Te tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one La3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Te4+ atom.
DOI: 10.17188/1270992
title: Materials Data on PH9C3S2NClO4 by Materials Project

description: CH3C2PNH6S2O4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four C2PNH6S2O4Cl clusters. In each C2PNH6S2O4Cl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.76 Å. The P–Cl bond length is 2.11 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C+0.67+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. In the second S2- site, S2- is bonded to one C+0.67+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1270993
title: Materials Data on Li3Gd(BO3)2 by Materials Project

description: Li3Gd(BO3)2 crystallizes in the monoclinic P2_1/c 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 corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.68 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Gd3+, and one B3+ atom.
DOI: 10.17188/1270994
title: Materials Data on Li6ZrBeF12 by Materials Project

description: Li6BeF4ZrF8 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with two equivalent BeF4 tetrahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–F bond distances ranging from 1.94–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four LiF6 octahedra, corners with two equivalent BeF4 tetrahedra, and edges with four LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–F bond distances ranging from 1.85–2.32 Å. Be2+ is bonded to four equivalent F1- atoms to form BeF4 tetrahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. All Be–F bond lengths are 1.59 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.10 Å) and four longer (2.21 Å) Zr–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FLi3Zr tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FLi3Zr trigonal pyramids.
DOI: 10.17188/1270995
title: Materials Data on NaInAs2O7 by Materials Project

description: NaInAs2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one In3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom.
DOI: 10.17188/1270996
title: Materials Data on Rb2Na2SiO4 by Materials Project

description: Rb2Na2SiO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.13 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.64 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, three Na1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, two Na1+, and one Si4+ atom.
DOI: 10.17188/1270997
title: Materials Data on Rb2NaCoF6 (SG:225) 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: 10.17188/1270998
title: Materials Data on Li2Cd(PO3)4 by Materials Project

description: Li2Cd(PO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.61 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.39 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 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 CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1270999
title: Materials Data on FeS4N4Cl5 by Materials Project

description: FeCl4N4S4Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two tetrachloroiron molecules and two N4S4Cl clusters. In each N4S4Cl cluster, there are four inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.59 Å) N–S bond length. In the second N+2.50+ site, N+2.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the third N+2.50+ site, N+2.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the fourth N+2.50+ site, N+2.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+2.50+ and one Cl1- atom. The S–Cl bond length is 2.20 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1271000
title: Materials Data on LiPr(SO4)2 by Materials Project

description: LiPr(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.68 Å. There are two inequivalent S6+ sites. In the first S6+ site, 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. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one S6+ atom.
DOI: 10.17188/1271001
title: Materials Data on KBCF6 by Materials Project

description: KBCF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.35 Å. B3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All B–F bond lengths are 1.42 Å. C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3+ atom.
DOI: 10.17188/1271002
title: Materials Data on Hg3(NO4)2 by Materials Project

description: Hg3(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.94 Å. In the second Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted corner-sharing HgO5 trigonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.09–2.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–2.96 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one N5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.
DOI: 10.17188/1271003
title: Materials Data on Ta4S9Br8 by Materials Project

description: Ta4S9Br8 crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two Ta4S9Br8 clusters. Ta5+ is bonded to five S2- and two Br+0.25- atoms to form a mixture of face and corner-sharing TaS5Br2 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.54 Å. Both Ta–Br bond lengths are 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ta5+ atoms. There are two inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1271004
title: Materials Data on Tl2CuAsO4 by Materials Project

description: CuTl2AsO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.66 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–3.34 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+, two Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, three Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Tl1+, and one As5+ atom.
DOI: 10.17188/1271005
title: Materials Data on KGa(Te3O7)2 by Materials Project

description: KGa(Te3O7)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.81 Å) and two longer (2.83 Å) K–O bond lengths. Ga3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ga–O bond lengths are 2.01 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one Te4+ atom. In the third O2- site, O2- is bonded to one K1+ and three equivalent Te4+ atoms to form distorted corner-sharing OKTe3 trigonal pyramids.