cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676166
title: Materials Data on Li2MnOF3 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: 10.17188/1676167
title: Materials Data on Sr5V3HO13 by Materials Project

description: Sr5(VO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Sr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom.
DOI: 10.17188/1676168
title: Materials Data on Fe2O3 by Materials Project

description: Fe2O3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1676169
title: Materials Data on MgCuP4(RuO7)2 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: 10.17188/1676170
title: Materials Data on Li24Mn7Cr5O36 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: 10.17188/1676171
title: Materials Data on K2Pt(NO2)4 by Materials Project

description: K2Pt(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four platinum black molecules and one K(NO2)2 framework. In the K(NO2)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted corner-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.77–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.03 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom.
DOI: 10.17188/1676172
title: Materials Data on VNi(PO4)2 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: 10.17188/1676173
title: Materials Data on Al2Te4O11 by Materials Project

description: Al2Te4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.64 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.94 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Te4+ atom.
DOI: 10.17188/1676174
title: Materials Data on Na2Ni3O7 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: 10.17188/1676175
title: Materials Data on TmAlPd by Materials Project

description: TmPdAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Al atoms. There are a spread of Tm–Pd bond distances ranging from 2.84–3.05 Å. There are a spread of Tm–Al bond distances ranging from 3.05–3.26 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.59–2.68 Å. Al is bonded in a 4-coordinate geometry to six equivalent Tm and four equivalent Pd atoms.
DOI: 10.17188/1676176
title: Materials Data on LiTl6Si2O7 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: 10.17188/1676177
title: Materials Data on Li2MnCoO4 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: 10.17188/1676178
title: Materials Data on SmGdS3 by Materials Project

description: GdSmS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted edge-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.76–2.93 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Gd3+ and four equivalent Sm3+ atoms to form distorted SSm4Gd square pyramids that share corners with four equivalent SSm4Gd square pyramids, corners with nine SSm2Gd3 trigonal bipyramids, edges with four equivalent SSm4Gd square pyramids, edges with five SSm2Gd3 trigonal bipyramids, and a faceface with one SSm2Gd3 trigonal bipyramid. In the second S2- site, S2- is bonded to three equivalent Gd3+ and two equivalent Sm3+ atoms to form distorted SSm2Gd3 trigonal bipyramids that share corners with three equivalent SSm4Gd square pyramids, corners with eleven SSm2Gd3 trigonal bipyramids, edges with four equivalent SSm4Gd square pyramids, and edges with five SSm2Gd3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Gd3+ and two equivalent Sm3+ atoms to form distorted SSm2Gd3 trigonal bipyramids that share corners with six equivalent SSm4Gd square pyramids, corners with seven equivalent SSm2Gd3 trigonal bipyramids, an edgeedge with one SSm4Gd square pyramid, edges with seven SSm2Gd3 trigonal bipyramids, and a faceface with one SSm4Gd square pyramid.
DOI: 10.17188/1676180
title: Materials Data on AsPRu by Materials Project

description: RuAsP crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to two equivalent As3- and four equivalent P3- atoms to form RuAs2P4 octahedra that share corners with eight equivalent RuAs4P2 octahedra, corners with four equivalent PPRu3 tetrahedra, and edges with two equivalent RuAs2P4 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. Both Ru–As bond lengths are 2.43 Å. All Ru–P bond lengths are 2.43 Å. In the second Ru6+ site, Ru6+ is bonded to four equivalent As3- and two equivalent P3- atoms to form RuAs4P2 octahedra that share corners with eight equivalent RuAs2P4 octahedra, corners with two equivalent PPRu3 tetrahedra, and edges with two equivalent RuAs4P2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Ru–As bond lengths are 2.46 Å. Both Ru–P bond lengths are 2.41 Å. As3- is bonded in a 4-coordinate geometry to three Ru6+ and one As3- atom. The As–As bond length is 2.43 Å. P3- is bonded to three Ru6+ and one P3- atom to form PPRu3 tetrahedra that share corners with three RuAs2P4 octahedra, corners with five equivalent PPRu3 tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. The P–P bond length is 2.37 Å.
DOI: 10.17188/1676181
title: Materials Data on Sr2CoO4 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: 10.17188/1676182
title: Materials Data on BaGdCuBO5 by Materials Project

description: BaGdCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.24 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Gd–O bond lengths are 2.46 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1676183
title: Materials Data on Al3SiPd4 by Materials Project

description: Pd4Al3Si is alpha-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to six equivalent Al and one Si atom. There are three shorter (2.61 Å) and three longer (2.65 Å) Pd–Al bond lengths. The Pd–Si bond length is 2.51 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to five equivalent Al and two equivalent Si atoms. There are a spread of Pd–Al bond distances ranging from 2.59–2.66 Å. There are one shorter (2.55 Å) and one longer (2.68 Å) Pd–Si bond lengths. Al is bonded in a 7-coordinate geometry to seven Pd atoms. Si is bonded in a 7-coordinate geometry to seven Pd atoms.
DOI: 10.17188/1676184
title: Materials Data on K8Li9(FeO4)4 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: 10.17188/1676187
title: Materials Data on Pr6Cd(GeS7)2 by Materials Project

description: Pr6Cd(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.17 Å. Cd2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.70 Å) and three longer (2.75 Å) Cd–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Cd2+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom.
DOI: 10.17188/1676188
title: Materials Data on Zn4Ga2S7 by Materials Project

description: Zn4Ga2S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Zn–S bond distances ranging from 2.42–3.04 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 trigonal pyramids that share corners with three equivalent GaS4 tetrahedra and an edgeedge with one GaS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.42 Å. In the third Zn2+ site, Zn2+ is bonded to five S2- atoms to form distorted ZnS5 trigonal bipyramids that share corners with three GaS4 tetrahedra, an edgeedge with one GaS4 tetrahedra, and edges with two equivalent ZnS5 trigonal bipyramids. There are a spread of Zn–S bond distances ranging from 2.48–3.01 Å. In the fourth Zn2+ site, Zn2+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form distorted GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent ZnS5 trigonal bipyramids, an edgeedge with one ZnS5 trigonal bipyramid, and an edgeedge with one ZnS4 trigonal pyramid. There are one shorter (2.28 Å) and three longer (2.30 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra, a cornercorner with one ZnS5 trigonal bipyramid, and corners with three equivalent ZnS4 trigonal pyramids. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Zn2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Zn2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Zn2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Zn2+ and one Ga3+ atom.
DOI: 10.17188/1676189
title: Materials Data on Li2Cr(PO4)2 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: 10.17188/1676190
title: Materials Data on Li(HO)2 by Materials Project

description: Li(HO)2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one lithium hydroxide monohydrate molecule. Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.74 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.96 Å. O is bonded in a linear geometry to one Li and one H atom.
DOI: 10.17188/1676191
title: Materials Data on H13C2Cl2O8F 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: 10.17188/1676192
title: Materials Data on LiFe2C2O7 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: 10.17188/1676193
title: Materials Data on NaLu3 by Materials Project

description: NaLu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Lu atoms. There are eight shorter (3.37 Å) and six longer (3.89 Å) Na–Lu bond lengths. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Lu atoms. All Lu–Lu bond lengths are 3.37 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Lu atoms.
DOI: 10.17188/1676194
title: Materials Data on Mn3SnO8 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: 10.17188/1676195
title: Materials Data on Cu2AsO8 by Materials Project

description: Cu2AsO8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.85 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.46 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are a spread of As–O bond distances ranging from 1.67–2.14 Å. There are eight inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a water-like geometry to one As and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one As atom. In the seventh O site, O is bonded in a distorted linear geometry to one Cu and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one As atom.
DOI: 10.17188/1676197
title: Materials Data on BaRu2Xe5F22 by Materials Project

description: BaRu2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaRu2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaRu2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ba–F bond distances ranging from 2.77–3.03 Å. Ru is bonded to six F atoms to form RuF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Ru–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the third F site, F is bonded in a distorted single-bond geometry to one Ba and one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Ru atom.