cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298316
title: Materials Data on Ba2La2O5 by Materials Project

description: Ba2La2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.05 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four equivalent LaO6 octahedra and corners with two equivalent LaO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are four shorter (2.41 Å) and two longer (2.54 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to four O2- atoms to form LaO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two equivalent LaO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–O bond distances ranging from 2.26–2.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form distorted OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and corners with six equivalent OBa3La2 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Ba2+ and two equivalent La3+ atoms to form distorted OBa3La2 trigonal bipyramids that share corners with three equivalent OBa2La2 tetrahedra, corners with two equivalent OBa3La2 trigonal bipyramids, and edges with five equivalent OBa3La2 trigonal bipyramids.
DOI: 10.17188/1298317
title: Materials Data on HoInO3 by Materials Project

description: HoInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.50 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.27–2.42 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of edge and corner-sharing OHo3In tetrahedra. In the second O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OHo3In tetrahedra. In the third O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form distorted OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra.
DOI: 10.17188/1298318
title: Materials Data on Li14Co2S9 by Materials Project

description: Li14Co2S9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one CoS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one CoS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CoS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.49 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CoS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.45 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with six LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SLi6Co hexagonal pyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one Co2+ atom. In the third S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.
DOI: 10.17188/1298319
title: Materials Data on Li3SbS4 by Materials Project

description: Li3SbS4 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.61 Å. Sb5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb5+, and one S2- atom. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb tetrahedra. In the fourth S2- site, S2- is bonded to four Li1+ and one Sb5+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with three equivalent SLi3Sb tetrahedra, corners with two equivalent SLi4Sb trigonal bipyramids, and an edgeedge with one SLi3Sb tetrahedra.
DOI: 10.17188/1298320
title: Materials Data on Gd3As5O12 by Materials Project

description: Gd3As5O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.64 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (2.20 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.86 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.22 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All As–O bond lengths are 1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two As3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one As3+ atom.
DOI: 10.17188/1298321
title: Materials Data on Sm2B4O9 by Materials Project

description: Sm2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.67 Å. There are four 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 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sm3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sm3+ and two B3+ atoms.
DOI: 10.17188/1298323
title: Materials Data on UAs2H6O11 by Materials Project

description: UAs2H6O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and two equivalent H1+ atoms.
DOI: 10.17188/1298324
title: Materials Data on Li3Sn(BO2)5 by Materials Project

description: Li3Sn(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.87–2.09 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.15 Å. There are five 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 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.49 Å) B–O bond length. In the third 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 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. Sn2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.25 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1298325
title: Materials Data on Be2GeO4 by Materials Project

description: Be2GeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.66 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.67 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight BeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Ge4+ atom.
DOI: 10.17188/1298326
title: Materials Data on Li3FeS3 by Materials Project

description: Li3FeS3 is Aluminum carbonitride-like structured and 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 S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent FeS4 tetrahedra, corners with six LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.37–2.58 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing SLi4Fe trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1298327
title: Materials Data on Hg(SbO3)2 by Materials Project

description: Hg(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are two shorter (2.27 Å) and four longer (2.35 Å) Hg–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one HgO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Hg2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1298347
title: Materials Data on Li2BiBO4 by Materials Project

description: Li2BBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.56 Å) B–O bond length. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one B3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1298348
title: Materials Data on LuSeO3 by Materials Project

description: LuSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.12–2.45 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.07–2.38 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Lu and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Lu atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom.
DOI: 10.17188/1298349
title: Materials Data on Ba2YI7 by Materials Project

description: Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 3.32–3.76 Å. In the second 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 3.33–3.86 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.00–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ atoms.