cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296835
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 hexagonal pyramids that share corners with two equivalent BaI7 hexagonal pyramids, corners with six equivalent CaI6 octahedra, edges with two equivalent BaI7 hexagonal pyramids, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–68°. There are a spread of Ba–I bond distances ranging from 3.48–3.76 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI7 hexagonal pyramids, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ca–I bond distances ranging from 3.07–3.18 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.
DOI: 10.17188/1296836
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ba–I bond distances ranging from 3.44–3.52 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.23 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1296838
title: Materials Data on Ba6CaI14 by Materials Project

description: Ba6CaI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.29–4.22 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 3.45–4.04 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.08 Å) and four longer (3.18 Å) Ca–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to four equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1296839
title: Materials Data on BaCa2I6 by Materials Project

description: BaCa2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.59 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ca–I bond distances ranging from 3.16–3.82 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form distorted corner-sharing CaI6 pentagonal pyramids. There are a spread of Ca–I bond distances ranging from 3.12–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded to one Ba2+ and three Ca2+ atoms to form distorted corner-sharing IBaCa3 trigonal pyramids. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to one Ba2+ and three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Ca2+ atoms.
DOI: 10.17188/1296841
title: Materials Data on Ba6CaI14 by Materials Project

description: Ba6CaI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.94 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 3.47–3.68 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.96 Å) and four longer (3.16 Å) Ca–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1296842
title: Materials Data on Ba2CaI6 by Materials Project

description: Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are two shorter (3.47 Å) and four longer (3.49 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six BaI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (3.15 Å) and four longer (3.19 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Ca2+ atom.
DOI: 10.17188/1296843
title: Materials Data on NaSb5O13 by Materials Project

description: NaSb5O13 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.75 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1296844
title: Materials Data on Ba2CaI6 by Materials Project

description: Ba2CaI6 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 to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one CaI6 octahedra, corners with three BaI7 pentagonal bipyramids, edges with two equivalent CaI6 octahedra, and edges with five BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ba–I bond distances ranging from 3.48–3.75 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with five equivalent CaI6 octahedra, a cornercorner with one BaI7 pentagonal bipyramid, an edgeedge with one CaI6 octahedra, and edges with four BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Ba–I bond distances ranging from 3.49–3.70 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six BaI7 pentagonal bipyramids, an edgeedge with one CaI6 octahedra, and edges with three BaI7 pentagonal bipyramids. There are a spread of Ca–I bond distances ranging from 3.12–3.30 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded to three Ba2+ and one Ca2+ atom to form a mixture of corner and edge-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to three Ba2+ and one Ca2+ atom to form a mixture of distorted corner and edge-sharing IBa3Ca tetrahedra. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.
DOI: 10.17188/1296845
title: Materials Data on Y5O4F7 by Materials Project

description: Y5O4F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.34 Å. There are a spread of Y–F bond distances ranging from 2.28–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. There are a spread of Y–F bond distances ranging from 2.29–2.52 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.24–2.45 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.33 Å. There are a spread of Y–F bond distances ranging from 2.26–2.42 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.35 Å. There are a spread of Y–F bond distances ranging from 2.28–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the seventh F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra.
DOI: 10.17188/1296846
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.92 Å. Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.10–3.43 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1296847
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with four equivalent CaI5 trigonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.49–3.67 Å. Ca2+ is bonded to five I1- atoms to form CaI5 trigonal bipyramids that share edges with four equivalent BaI7 pentagonal bipyramids and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.04–3.16 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.
DOI: 10.17188/1296848
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1296849
title: Materials Data on Ba2CaI6 by Materials Project

description: Ba2CaI6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–3.65 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.12 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.
DOI: 10.17188/1296850
title: Materials Data on BaCa2I6 by Materials Project

description: BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are two shorter (3.45 Å) and four longer (3.47 Å) Ba–I bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six equivalent BaI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ca–I bond distances ranging from 3.14–3.19 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms.
DOI: 10.17188/1296853
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 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 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.37–3.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.22 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.06–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.08–3.38 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded to two Ba2+ and two equivalent Ca2+ atoms to form distorted edge-sharing IBa2Ca2 tetrahedra. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Ca2+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom.