cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301052
title: Materials Data on Li4Ti9O20 by Materials Project

description: Li4Ti9O20 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.96 Å) and one longer (2.26 Å) Li–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–O bond lengths are 1.83 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms.
DOI: 10.17188/1301053
title: Materials Data on TmTe3O8 by Materials Project

description: TmTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tm–O bond distances ranging from 2.33–2.43 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted TeO5 square pyramids that share corners with three equivalent TeO6 octahedra and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Te–O bond distances ranging from 1.98–2.27 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Tm and two Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Tm and two equivalent Te atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Tm and two Te atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Tm and two Te atoms.
DOI: 10.17188/1301054
title: Materials Data on Sm(ClO4)3 by Materials Project

description: Sm(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.46 Å) and three longer (2.49 Å) Sm–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1301055
title: Materials Data on Cd(CuO2)2 by Materials Project

description: Cd(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two Cu3+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd2Cu2 tetrahedra.
DOI: 10.17188/1301056
title: Materials Data on Li3MnV(PO4)3 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301057
title: Materials Data on Li2Zr2O5 by Materials Project

description: Li2Zr2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.95–2.46 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.99–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form a mixture of corner and edge-sharing OLi4Zr trigonal bipyramids.
DOI: 10.17188/1301058
title: Materials Data on Ca2WO5 (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: 10.17188/1301060
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Si4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1301061
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–4.26 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with three equivalent LaI6 octahedra, corners with two equivalent LaI7 pentagonal bipyramids, and edges with two equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ba–I bond distances ranging from 3.50–3.87 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one LaI6 octahedra, corners with two equivalent BaI7 pentagonal bipyramids, an edgeedge with one LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of La–I bond distances ranging from 3.17–3.53 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one LaI7 pentagonal bipyramid, corners with three equivalent BaI7 pentagonal bipyramids, and an edgeedge with one LaI7 pentagonal bipyramid. There are a spread of La–I bond distances ranging from 3.09–3.29 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom.
DOI: 10.17188/1301062
title: Materials Data on LaMgI5 by Materials Project

description: MgLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share corners with two equivalent LaI6 octahedra and an edgeedge with one MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–I bond distances ranging from 2.75–2.77 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with four equivalent LaI6 octahedra and corners with two equivalent MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of La–I bond distances ranging from 3.14–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in a linear geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1301063
title: Materials Data on NaCuCSO7 by Materials Project

description: NaCuCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.04 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one S6+ atom.
DOI: 10.17188/1301064
title: Materials Data on Li3V4CuO12 (SG:5) 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: 10.17188/1301065
title: Materials Data on Li4Nb2Cr3Fe3O16 (SG:8) 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: 10.17188/1301066
title: Materials Data on NbPO5 by Materials Project

description: NbOPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.81–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.
DOI: 10.17188/1301067
title: Materials Data on Li4Fe(PO4)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301068
title: Materials Data on V2CrO6 (SG:15) 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: 10.17188/1301069
title: Materials Data on Mn3Sb(PO4)4 (SG:6) 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: 10.17188/1301070
title: Materials Data on Li2Ti3NiO8 (SG:166) 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: 10.17188/1301071
title: Materials Data on Li3Fe3SbO8 by Materials Project

description: Li3Fe3SbO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.19–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.16 Å) and two longer (2.19 Å) Li–O bond lengths. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.16 Å) and two longer (2.17 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe+2.67+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2Fe2Sb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Fe+2.67+, and one Sb5+ atom to form OLi2Fe2Sb square pyramids that share corners with nine OLi2Fe2Sb square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2Sb square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe+2.67+, and one Sb5+ atom to form OLi2Fe2Sb square pyramids that share corners with nine OLi2Fe2Sb square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2Fe2Sb square pyramids.
DOI: 10.17188/1301072
title: Materials Data on Li2SiBSbO7 by Materials Project

description: Li2BSiSbO7 crystallizes in the monoclinic P2_1/m 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 1.93–2.60 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.46 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one B3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one Sb5+ atom.
DOI: 10.17188/1301074
title: Materials Data on Ba2LaI7 by Materials Project

description: Ba2LaI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–4.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.14 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of La–I bond distances ranging from 3.12–3.20 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of La–I bond distances ranging from 3.11–3.21 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom.