cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269000
title: Materials Data on Zn8B3H3O14 by Materials Project

description: Zn8B3H3O14 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom.
DOI: 10.17188/1269001
title: Materials Data on NaSr3BiO6 by Materials Project

description: NaSr3BiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.15 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Sr2+, and one Bi5+ atom.
DOI: 10.17188/1269002
title: Materials Data on Sr2Cu2Te(BrO3)2 by Materials Project

description: Sr2Cu2Te(O3Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.82 Å. There are a spread of Sr–Br bond distances ranging from 3.11–3.21 Å. Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. The Cu–Br bond length is 3.02 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, two equivalent Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Te6+ atom. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Cu2+, and one Te6+ atom to form distorted corner-sharing OSrCu2Te trigonal pyramids. Br1- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Cu2+ atom.
DOI: 10.17188/1269004
title: Materials Data on Cu2SiPbS4 by Materials Project

description: Cu2PbSiS4 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.21 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. All Si–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Si4+ atom.
DOI: 10.17188/1269005
title: Materials Data on Na4Cu(AsO4)2 by Materials Project

description: Na4Cu(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.81 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs tetrahedra.
DOI: 10.17188/1269006
title: Materials Data on W10O29 (SG:10) 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: 10.17188/1269007
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the hexagonal P622 space group. The structure is three-dimensional. Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269008
title: Materials Data on SrMo2(AsO6)2 (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: 10.17188/1269010
title: Materials Data on Sr2Cu(BiO3)2 by Materials Project

description: Bi2Sr2CuO6 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Bi2Sr2CuO6 sheets oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.02 Å. Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (1.89 Å) and two longer (2.69 Å) Cu–O bond lengths. 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 2.06–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.
DOI: 10.17188/1269011
title: Materials Data on Na2Pr4Cl9O2 by Materials Project

description: Na2Pr4O2Cl9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are a spread of Na–Cl bond distances ranging from 2.83–2.96 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.41 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.15 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Pr–O bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.42 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.39 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.27 Å. O is bonded to four Pr atoms to form edge-sharing OPr4 tetrahedra. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to two equivalent Na and two Pr atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Pr atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Na and four Pr atoms. In the fifth Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent Na and two Pr atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.
DOI: 10.17188/1269012
title: Materials Data on Hg3As8(S4Br3)2 by Materials Project

description: (HgBr2)2HgAs8(S4Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four mercuric bromide molecules and two HgAs8(S4Br)2 clusters. In each HgAs8(S4Br)2 cluster, Hg2+ is bonded in a distorted linear geometry to four S2- and two equivalent Br1- atoms. There are two shorter (3.29 Å) and two longer (3.35 Å) Hg–S bond lengths. Both Hg–Br bond lengths are 2.50 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.27 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1269013
title: Materials Data on Gd3Sc2(GaO4)3 by Materials Project

description: Gd3Sc2Ga3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Gd3+ is bonded to four equivalent O2- atoms to form GdO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Gd–O bond lengths are 2.15 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent GdO4 tetrahedra. All Sc–O bond lengths are 2.15 Å. Ga3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.15 Å) and four longer (2.61 Å) Ga–O bond lengths. O2- is bonded in a 3-coordinate geometry to one Gd3+, one Sc3+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1269014
title: Materials Data on Sn2PClO4 by Materials Project

description: Sn2PO4Cl crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Sn2+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.37 Å. There are one shorter (3.13 Å) and one longer (3.14 Å) Sn–Cl bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sn2+ atoms.
DOI: 10.17188/1269015
title: Materials Data on Rb6Si10O23 by Materials Project

description: Rb6Si10O23 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (3.06 Å) and one longer (3.07 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.51 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.41 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1269016
title: Materials Data on SnPO3F by Materials Project

description: SnPO3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPO3F sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.22 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1269017
title: Materials Data on K2PO4 by Materials Project

description: K2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.20 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–2.98 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.53 Å) and one longer (1.70 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to five K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one P atom.
DOI: 10.17188/1269018
title: Materials Data on Ag3AsS3 by Materials Project

description: Ag3AsS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–2.55 Å. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.30 Å. S2- is bonded to three equivalent Ag1+ and one As3+ atom to form corner-sharing SAg3As tetrahedra.
DOI: 10.17188/1269019
title: Materials Data on MnSbS2Cl by Materials Project

description: MnSbS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to four S2- and two equivalent Cl1- atoms to form MnS4Cl2 octahedra that share corners with two equivalent MnS4Cl2 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent MnS4Cl2 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–S bond distances ranging from 2.56–2.68 Å. Both Mn–Cl bond lengths are 2.50 Å. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four equivalent MnS4Cl2 octahedra, edges with three equivalent MnS4Cl2 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–67°. There are a spread of Sb–S bond distances ranging from 2.50–3.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Sb3+ atoms. Cl1- is bonded in a water-like geometry to two equivalent Mn2+ atoms.
DOI: 10.4119/unibi/2950112
title: Data Publication: Sensitivity of the Polyakov loop and related observables to chiral symmetry restoration

description: Data publication for "Sensitivity of the Polyakov loop and related observables to chiral symmetry restoration", [arXiv:2008.11678](https://arxiv.org/abs/2008.11678). Contains all data necessary to generate the figures of that publication.
DOI: 10.17188/1269020
title: Materials Data on BaLiZr2F11 by Materials Project

description: LiBaZr2F11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BaF12 cuboctahedra. All Li–F bond lengths are 1.99 Å. Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent LiF4 tetrahedra and a faceface with one BaF12 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.94 Å) Ba–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1269021
title: Materials Data on BaAlF5 by Materials Project

description: BaAlF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.16 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–F bond distances ranging from 1.77–1.93 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–F bond distances ranging from 1.79–1.91 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Al3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.