cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305305
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form a mixture of corner and face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing FeF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–F bond distances ranging from 1.87–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal pyramidal geometry to two equivalent Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.
DOI: 10.17188/1305306
title: Materials Data on Li2VF5 by Materials Project

description: Li2VF5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three VF6 octahedra and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 6–66°. There is one shorter (1.83 Å) and four longer (2.11 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.38 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.86 Å) and two longer (2.04 Å) Li–F bond length. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–F bond distances ranging from 1.91–2.00 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V tetrahedra. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two V3+ atoms.
DOI: 10.17188/1305308
title: Materials Data on Na6Sn2O7 by Materials Project

description: Na6Sn2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with nine NaO5 square pyramids, edges with three equivalent SnO5 square pyramids, and edges with four NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with four equivalent SnO5 square pyramids, corners with six NaO5 square pyramids, edges with two equivalent SnO5 square pyramids, and edges with five NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent SnO5 square pyramids, corners with nine NaO5 square pyramids, edges with two equivalent SnO5 square pyramids, and edges with four NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. Sn4+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with seven NaO5 square pyramids, an edgeedge with one SnO5 square pyramid, and edges with seven NaO5 square pyramids. There are a spread of Sn–O bond distances ranging from 2.01–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share corners with four equivalent ONa4Sn square pyramids, edges with eight ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form ONa4Sn2 octahedra that share corners with three equivalent ONa4Sn2 octahedra, corners with three equivalent ONa4Sn square pyramids, edges with seven ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–21°. In the third O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn square pyramids that share corners with eight ONa5Sn octahedra, corners with two equivalent ONa4Sn square pyramids, and edges with five ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 9–93°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form ONa4Sn2 octahedra that share corners with six equivalent ONa4Sn2 octahedra, corners with two equivalent ONa4Sn square pyramids, edges with six ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–21°.
DOI: 10.17188/1305309
title: Materials Data on LiEuPSe4 by Materials Project

description: LiEuPSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.54 Å) and two longer (2.76 Å) Li–Se bond lengths. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.01–3.51 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.25 Å) and one longer (2.27 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Eu2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Eu2+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Eu2+, and one P5+ atom.
DOI: 10.17188/1305310
title: Materials Data on Ge2N2O by Materials Project

description: Ge2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Ge–N bond lengths are 1.90 Å. In the second Ge4+ site, Ge4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.95 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4 tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.03 Å. Both Ge–O bond lengths are 1.93 Å. In the fourth Ge4+ site, Ge4+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 1.99–2.02 Å. Both Ge–O bond lengths are 1.94 Å. In the fifth Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.89 Å) and three longer (1.92 Å) Ge–N bond length. In the sixth Ge4+ site, Ge4+ is bonded to six equivalent N3- atoms to form GeN6 octahedra that share corners with six equivalent GeN4 tetrahedra and edges with six equivalent GeN4O2 octahedra. All Ge–N bond lengths are 2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge4+ atoms. In the third N3- site, N3- is bonded to four Ge4+ atoms to form a mixture of distorted edge and corner-sharing NGe4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ge4+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge4+ atoms.
DOI: 10.17188/1305311
title: Materials Data on Li3Bi(BO3)2 by Materials Project

description: Li3Bi(BO3)2 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 trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.90 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.29 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the second 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 1.36–1.43 Å. Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1305312
title: Materials Data on Na9Cu2O7 by Materials Project

description: Na9Cu2O7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, an edgeedge with one CuO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.79 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and faces with three equivalent NaO5 trigonal bipyramids. There are three shorter (2.36 Å) and three longer (2.59 Å) Na–O bond lengths. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NaO5 trigonal bipyramids, and edges with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (1.92 Å) and one longer (2.11 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu+2.50+ atom. In the second O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded in a distorted pentagonal bipyramidal geometry to six Na1+ and one Cu+2.50+ atom.
DOI: 10.17188/1305314
title: Materials Data on VO2 (SG:12) 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: 10.17188/1305315
title: Materials Data on Li2FeF6 by Materials Project

description: Li2FeF6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Li–F bond distances ranging from 1.95–2.31 Å. In the second Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Li–F bond distances ranging from 1.99–2.18 Å. In the third Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–F bond distances ranging from 1.99–2.15 Å. In the fourth Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Li–F bond distances ranging from 2.08–2.19 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with six LiF6 octahedra and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–F bond distances ranging from 1.85–1.93 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with six LiF6 octahedra and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–F bond distances ranging from 1.82–1.91 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to two Li and one Fe atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the fifth F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the sixth F site, F is bonded in a trigonal planar geometry to two Li and one Fe atom. In the seventh F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the eighth F site, F is bonded in a trigonal planar geometry to two Li and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom.
DOI: 10.17188/1305316
title: Materials Data on Fe10O11F9 (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: 10.17188/1305317
title: Materials Data on Li2MnF4 (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: 10.17188/1305318
title: Materials Data on Li2P8W3O29 (SG:9) 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: 10.17188/1305319
title: Materials Data on Fe6O5F7 (SG:1) 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: 10.17188/1305320
title: Materials Data on Li2Fe3CuO8 (SG:212) 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: 10.17188/1305321
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Li–F bond distances ranging from 2.00–2.09 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–F bond distances ranging from 1.89–2.05 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1305322
title: Materials Data on Ba6YCl15 by Materials Project

description: Ba6YCl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.44 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.51 Å. Y3+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.59–2.79 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Y3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms.