cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290524
title: Materials Data on TiCu(PO4)2 by Materials Project

description: TiCu(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 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 PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.03 Å) Ti–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.28 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.07 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.28 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight 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 Ti4+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1290525
title: Materials Data on CaY2O4 by Materials Project

description: CaY2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.01 Å. Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Y–O bond distances ranging from 2.22–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and four equivalent Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Y3+ atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with five equivalent OCa2Y2 tetrahedra, corners with two equivalent OCa2Y3 trigonal bipyramids, an edgeedge with one OCa2Y2 tetrahedra, and edges with five equivalent OCa2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra, corners with ten equivalent OCa2Y3 trigonal bipyramids, and edges with two equivalent OCa2Y3 trigonal bipyramids.
DOI: 10.17188/1290526
title: Materials Data on DyLuO3 by Materials Project

description: LuDyO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Lu–O bond distances ranging from 2.18–2.24 Å. Dy3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Dy3+ atoms to form distorted corner-sharing ODy2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Dy3+ atom.
DOI: 10.17188/1290527
title: Materials Data on K2DyPCO7 by Materials Project

description: K2DyCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.31 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.23–2.35 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Dy3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Dy3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Dy3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Dy3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Dy3+, and one P5+ atom.
DOI: 10.17188/1290528
title: Materials Data on WSCl4 by Materials Project

description: WSCl4 is alpha-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are three shorter (2.30 Å) and one longer (2.31 Å) W–Cl bond lengths. S2- is bonded in a distorted single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1290529
title: Materials Data on Rb3YO3 by Materials Project

description: Rb3YO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with five equivalent YO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.84–3.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.52 Å. In the third 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 2.71–3.23 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one YO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.12–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Y3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Y3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom.
DOI: 10.17188/1290530
title: Materials Data on LiTeHO4 by Materials Project

description: LiHTeO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TeO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one H1+, and one Te6+ atom to form distorted corner-sharing OLi2TeH trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one H1+, and one Te6+ atom to form distorted corner-sharing OLi2TeH trigonal pyramids.
DOI: 10.17188/1290531
title: Materials Data on Li6FeS4 by Materials Project

description: Li6FeS4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–3.01 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.55 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.03 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.55 Å) Li–S bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS4 tetrahedra and edges with three LiS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Fe–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to seven Li1+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to seven Li1+ and one Fe2+ atom.
DOI: 10.17188/1290532
title: Materials Data on Li6MnS4 by Materials Project

description: Li6MnS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one MnS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.45 Å) Li–S bond lengths. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Mn–S bond lengths are 2.42 Å. S2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SLi6Mn pentagonal bipyramids.
DOI: 10.17188/1290533
title: Materials Data on Na3GePCO7 by Materials Project

description: Na3GeCPO7 crystallizes in the monoclinic P2_1 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 2.34–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.69 Å. Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.95–2.53 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–71°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ge4+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ge4+, and one C2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1290534
title: Materials Data on Li3CuO2 by Materials Project

description: Li3CuO2 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 in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cu1+ atom.
DOI: 10.17188/1290535
title: Materials Data on SbRu by Materials Project

description: SbRu is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ru3+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing RuSb6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–Sb bond distances ranging from 2.64–2.74 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Ru3+ atoms.
DOI: 10.17188/1290537
title: Materials Data on Cs3ScO3 by Materials Project

description: Cs3ScO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.66 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.13 Å) and two longer (3.17 Å) Cs–O bond lengths. Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom.
DOI: 10.17188/1290538
title: Materials Data on NbPHO5 by Materials Project

description: NbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing NbH2O4 octahedra. Both Nb–H bond lengths are 1.98 Å. There is two shorter (1.75 Å) and two longer (2.20 Å) Nb–O bond length. In the second Nb4+ site, Nb4+ is bonded to eight O2- atoms to form corner-sharing NbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.29–2.59 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.33 Å. H1+ is bonded in a single-bond geometry to one Nb4+ and one O2- atom. The H–O bond length is 1.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb4+, one H1+, and one O2- atom. The O–O bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb4+ and one P5+ atom.
DOI: 10.17188/1290539
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form BaI7 pentagonal bipyramids that share corners with four equivalent LaI6 octahedra, edges with two equivalent LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ba–I bond distances ranging from 3.41–3.80 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of La–I bond distances ranging from 3.10–3.20 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.