cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1724711
title: Materials Data on CuSN4O5 by Materials Project

description: CuSO5(N2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitrogen molecules and four CuSO5 clusters. In each CuSO5 cluster, Cu2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.85 Å) Cu–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.54 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1724712
title: Materials Data on Ba2V2BiPO11 by Materials Project

description: BiBa2V2PO11 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 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.14 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.99 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one P5+ atom.
DOI: 10.17188/1724713
title: Materials Data on Pm2MgSe4 by Materials Project

description: MgPm2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent PmSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.65 Å. Pm3+ is bonded to six equivalent Se2- atoms to form PmSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent PmSe6 octahedra. All Pm–Se bond lengths are 2.95 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Pm3+ atoms.
DOI: 10.17188/1724714
title: Materials Data on Cu5Sn2Se7 by Materials Project

description: Cu5Sn2Se7 is Enargite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra and corners with eleven CuSe4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.68 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu+1.20+ and two equivalent Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the third Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.
DOI: 10.17188/1724715
title: Materials Data on Rb3YbF6 by Materials Project

description: Rb3YbF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent YbF6 octahedra. All Rb–F bond lengths are 3.38 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent YbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.59 Å. Yb3+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–F bond lengths are 2.18 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Yb3+ atom.
DOI: 10.17188/1724716
title: Materials Data on Ac3Tb by Materials Project

description: Ac3Tb is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Tb atoms to form AcAc8Tb4 cuboctahedra that share corners with four equivalent TbAc12 cuboctahedra, corners with fourteen equivalent AcAc8Tb4 cuboctahedra, edges with six equivalent TbAc12 cuboctahedra, edges with twelve equivalent AcAc8Tb4 cuboctahedra, faces with four equivalent TbAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Tb4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.84–3.97 Å. There are two shorter (3.88 Å) and two longer (3.91 Å) Ac–Tb bond lengths. Tb is bonded to twelve equivalent Ac atoms to form TbAc12 cuboctahedra that share corners with six equivalent TbAc12 cuboctahedra, corners with twelve equivalent AcAc8Tb4 cuboctahedra, edges with eighteen equivalent AcAc8Tb4 cuboctahedra, faces with eight equivalent TbAc12 cuboctahedra, and faces with twelve equivalent AcAc8Tb4 cuboctahedra.
DOI: 10.17188/1724717
title: Materials Data on TiMnN2 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: 10.17188/1724718
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1724720
title: Materials Data on PmPaO4 by Materials Project

description: PaPmO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.31 Å. Pm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pm–O bond lengths are 2.43 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Pm3+ atoms to form a mixture of edge and corner-sharing OPm2Pa2 tetrahedra.
DOI: 10.17188/1724721
title: Materials Data on MgPaTc2 by Materials Project

description: MgPaTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Mg–Tc bond lengths are 2.84 Å. Pa4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.84 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Mg2+ and four equivalent Pa4+ atoms.
DOI: 10.17188/1724722
title: Materials Data on CsP7 by Materials Project

description: CsP7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten P+0.14- atoms. There are a spread of Cs–P bond distances ranging from 3.72–4.10 Å. There are seven inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.22 Å) and two longer (2.25 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.15 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.14 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.14- site, P+0.14- is bonded to two equivalent Cs1+ and two P+0.14- atoms to form corner-sharing PCs2P2 tetrahedra. In the sixth P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. In the seventh P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms.
DOI: 10.17188/1724725
title: Materials Data on Lu3Ga5 by Materials Project

description: Lu3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.81–3.24 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.92–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Lu and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.86 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Lu and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.96 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Lu and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Lu and three Ga atoms.
DOI: 10.17188/1724726
title: Materials Data on GdY(FeO3)2 by Materials Project

description: GdY(FeO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.76 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Gd3+, one Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids.
DOI: 10.17188/1724727
title: Materials Data on Nd2TlCd by Materials Project

description: Nd2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Nd–Cd bond lengths are 3.37 Å. All Nd–Tl bond lengths are 3.37 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1724728
title: Materials Data on YScZn2 by Materials Project

description: YScZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScZn2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 2.96 Å. Sc is bonded in a linear geometry to two equivalent Zn atoms. Both Sc–Zn bond lengths are 2.77 Å. Zn is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1724730
title: Materials Data on MnH2SO4 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: 10.17188/1724731
title: Materials Data on Sr4Zr3O10 by Materials Project

description: Sr4Zr3O10 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Zr4+ atoms.
DOI: 10.17188/1724732
title: Materials Data on Al2FeTc by Materials Project

description: TcFeAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcFeAl2 ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Al atoms. Both Tc–Al bond lengths are 2.47 Å. Fe is bonded in a linear geometry to two equivalent Al atoms. Both Fe–Al bond lengths are 2.49 Å. Al is bonded in a linear geometry to one Tc and one Fe atom.
DOI: 10.17188/1724733
title: Materials Data on Hf2N2O by Materials Project

description: Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Hf–N bond distances ranging from 2.03–2.22 Å. There are one shorter (2.17 Å) and one longer (2.49 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Hf–N bond distances ranging from 2.09–2.36 Å. There are one shorter (2.07 Å) and one longer (2.26 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted corner-sharing NHf4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.
DOI: 10.17188/1724734
title: Materials Data on NdAlCu4 by Materials Project

description: NdCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.08 Å) and twelve longer (3.35 Å) Nd–Cu bond lengths. All Nd–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd, six equivalent Cu, and three equivalent Al atoms to form CuNd3Al3Cu6 cuboctahedra that share corners with nine equivalent AlNd3Cu9 cuboctahedra, corners with twelve equivalent CuNd4Al2Cu6 cuboctahedra, edges with six equivalent CuNd3Al3Cu6 cuboctahedra, faces with three equivalent AlNd3Cu9 cuboctahedra, and faces with twenty CuNd3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Al bond lengths are 3.08 Å. In the second Cu site, Cu is bonded to four equivalent Nd, six Cu, and two equivalent Al atoms to form distorted CuNd4Al2Cu6 cuboctahedra that share corners with four equivalent AlNd3Cu9 cuboctahedra, corners with twenty CuNd3Al3Cu6 cuboctahedra, edges with ten equivalent CuNd4Al2Cu6 cuboctahedra, faces with six equivalent AlNd3Cu9 cuboctahedra, and faces with sixteen CuNd3Al3Cu6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.55 Å. Al is bonded to three equivalent Nd and nine Cu atoms to form distorted AlNd3Cu9 cuboctahedra that share corners with twenty-one CuNd3Al3Cu6 cuboctahedra, edges with six equivalent AlNd3Cu9 cuboctahedra, faces with two equivalent AlNd3Cu9 cuboctahedra, and faces with twenty-one CuNd3Al3Cu6 cuboctahedra.
DOI: 10.17188/1724735
title: Materials Data on Nd(FeO2)3 by Materials Project

description: Nd(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.57 Å) Nd–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are three shorter (2.08 Å) and three longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are three shorter (2.00 Å) and three longer (2.12 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are three shorter (1.99 Å) and three longer (2.10 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to one Nd3+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing ONdFe3 tetrahedra.
DOI: 10.17188/1724736
title: Materials Data on Ba7Fe7F34 by Materials Project

description: Ba7Fe7F34 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.19 Å. There are three inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.05 Å) and four longer (2.18 Å) Fe–F bond lengths. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe+2.86+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Fe+2.86+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe+2.86+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.86+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Fe+2.86+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Fe+2.86+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Fe+2.86+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Fe+2.86+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Fe+2.86+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Fe+2.86+ atom.