cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654275
title: Materials Data on YSb(PbO3)2 by Materials Project

description: YSb(PbO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Y–O bond distances ranging from 2.23–2.31 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.70 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Pb2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Pb2+, and one Sb5+ atom.
DOI: 10.17188/1654276
title: Materials Data on Li24Mn5Cr7O36 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: 10.17188/1654277
title: Materials Data on Ho6N8O33 by Materials Project

description: Ho6N4O21(NO3)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four nitric acid molecules and one Ho6N4O21 ribbon oriented in the (1, 0, 0) direction. In the Ho6N4O21 ribbon, there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Ho–O bond distances ranging from 1.90–2.37 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ho–O bond distances ranging from 1.88–2.34 Å. In the third Ho site, Ho is bonded in a distorted single-bond geometry to three O atoms. There are a spread of Ho–O bond distances ranging from 1.63–2.64 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.18–1.43 Å. In the second N site, N is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.28–1.80 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one N atom. In the second O site, O is bonded in a distorted linear geometry to two equivalent Ho atoms. In the third O site, O is bonded in a water-like geometry to one Ho and one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ho atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ho atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ho atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ho atom.
DOI: 10.17188/1654278
title: Materials Data on Fe(BO)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: 10.17188/1654279
title: Materials Data on Li9V21O40 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: 10.17188/1654280
title: Materials Data on GdUN2 by Materials Project

description: UGdN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent GdN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All U–N bond lengths are 2.39 Å. Gd3+ is bonded to six equivalent N3- atoms to form GdN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Gd–N bond lengths are 2.53 Å. N3- is bonded to three equivalent U3+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing NGd3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654281
title: Materials Data on Rb2NaAuBr6 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: 10.17188/1654282
title: Materials Data on KTaSi2O7 by Materials Project

description: KTaSi2O7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one Si4+ atom.
DOI: 10.17188/1654283
title: Materials Data on Nb2TlO7 by Materials Project

description: (NbO3)2TlO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two TlO ribbons oriented in the (1, 0, 0) direction and one NbO3 framework. In each TlO ribbon, Tl is bonded in a distorted linear geometry to two equivalent O atoms. Both Tl–O bond lengths are 2.08 Å. O is bonded in a bent 120 degrees geometry to two equivalent Tl atoms. In the NbO3 framework, there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms.
DOI: 10.17188/1654285
title: Materials Data on SrO3 by Materials Project

description: SrO3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three equivalent Sr and two equivalent O atoms. Both O–O bond lengths are 2.00 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and three O atoms. The O–O bond length is 1.39 Å. In the third O site, O is bonded to four equivalent Sr and one O atom to form a mixture of distorted corner and edge-sharing OSr4O trigonal bipyramids.
DOI: 10.17188/1654286
title: Materials Data on CoP4O11 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: 10.17188/1654288
title: Materials Data on Fe22B6W by Materials Project

description: WFe22B6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All W–Fe bond lengths are 2.45 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Fe–B bond lengths are 2.13 Å. In the third Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. The Fe–Fe bond length is 2.40 Å. All Fe–B bond lengths are 2.11 Å. In the fourth Fe site, Fe is bonded to one W and three equivalent B atoms to form corner-sharing FeB3W tetrahedra. All Fe–B bond lengths are 2.09 Å. In the fifth Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1654289
title: Materials Data on BaMnO4 by Materials Project

description: BaMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.19 Å. Mn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.65–1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Mn atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Mn atom.
DOI: 10.17188/1654290
title: Materials Data on BaCa by Materials Project

description: CaBa is Tetraauricupride structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba is bonded to four equivalent Ba and eight equivalent Ca atoms to form a mixture of distorted face, edge, and corner-sharing BaBa4Ca8 cuboctahedra. All Ba–Ba bond lengths are 4.36 Å. There are four shorter (4.10 Å) and four longer (4.21 Å) Ba–Ca bond lengths. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1654291
title: Materials Data on CoPW by Materials Project

description: CoWP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W2+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are a spread of W–P bond distances ranging from 2.38–2.62 Å. Co1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.19–2.33 Å. P3- is bonded in a 9-coordinate geometry to five equivalent W2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1654292
title: Materials Data on KP(HO2)2 by Materials Project

description: KH2PO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.76–2.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom.
DOI: 10.17188/1654293
title: Materials Data on Sr2MnGaO5 by Materials Project

description: Sr2MnGaO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.14 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ga–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr4Mn2 octahedra, corners with four equivalent OSr2Ga2 trigonal pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr4Mn2 octahedra, corners with four equivalent OSr2Ga2 trigonal pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Mn3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form OSr2Ga2 trigonal pyramids that share corners with eight OSr4Mn2 octahedra and an edgeedge with one OSr2Ga2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–70°.
DOI: 10.17188/1654294
title: Materials Data on BaSrLa4Be2O10 by Materials Project

description: BaSrBe2La4O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.98 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.72 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.64–1.72 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.69 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.02 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.95 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three La3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Be2+, and three La3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four La3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Sr2+, and three La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, one Be2+, and three La3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, one Be2+, and three La3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Be2+, and four La3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Be2+, and three La3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Be2+, and three La3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Be2+, and four La3+ atoms.
DOI: 10.17188/1654295
title: Materials Data on RbMg(ClO2)3 by Materials Project

description: RbMg(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Rb–O bond lengths are 3.42 Å. There are a spread of Rb–Cl bond distances ranging from 2.97–3.48 Å. Mg is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.89–2.79 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Mg, and one Cl atom. The O–Cl bond length is 1.64 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent Rb and one O atom. In the second Cl site, Cl is bonded in a linear geometry to two equivalent Rb atoms.
DOI: 10.17188/1654296
title: Materials Data on BaSi(HO2)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: 10.17188/1654297
title: Materials Data on Mn7V5O16 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: 10.17188/1654298
title: Materials Data on Ca3Y2N4 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: 10.17188/1654299
title: Materials Data on RbBa2Fe2F9 by Materials Project

description: RbBa2Fe2F9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with four equivalent BaF12 cuboctahedra, and faces with four FeF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Rb–F bond distances ranging from 2.85–3.13 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent BaF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, and faces with six FeF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.78–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.13 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent FeF6 octahedra, a faceface with one RbF12 cuboctahedra, and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.04 Å) and three longer (2.14 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent FeF6 octahedra, faces with three equivalent RbF12 cuboctahedra, and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.04 Å) and three longer (2.16 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, three Ba2+, and one Fe2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two Ba2+, and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Rb1+, three Ba2+, and two Fe2+ atoms.