cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707499
title: Materials Data on V2S3O14 by Materials Project

description: V2S3O14 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S6+ atom.
DOI: 10.17188/1707503
title: Materials Data on K2CrAgF6 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: 10.17188/1707504
title: Materials Data on CaFeBiO5 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: 10.17188/1707506
title: Materials Data on NaUP3O11 by Materials Project

description: NaUP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1707507
title: Materials Data on TiAlVC by Materials Project

description: TiVAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.09 Å. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 2.04 Å. Al is bonded to three equivalent Ti, three equivalent V, and six equivalent Al atoms to form AlTi3Al6V3 cuboctahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, corners with six CTi6 octahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, edges with six CTi6 octahedra, and faces with six equivalent AlTi3Al6V3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.00 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, and edges with six equivalent CTi6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra.
DOI: 10.17188/1707510
title: Materials Data on SrI2O15 by Materials Project

description: SrO15I2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SrO15I2 ribbon oriented in the (1, 0, 0) direction. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.85 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.90 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.80 Å. The O–I bond length is 1.96 Å. In the eighth O site, O is bonded in an L-shaped geometry to one Sr and one I atom. The O–I bond length is 1.92 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.89 Å. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the twelfth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1707511
title: Materials Data on Lu(MnSi)2 by Materials Project

description: LuMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 2.98 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.35 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1707512
title: Materials Data on Ti4Cr by Materials Project

description: Ti4Cr is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ti4Cr clusters. Ti is bonded in a distorted single-bond geometry to one Cr atom. The Ti–Cr bond length is 2.21 Å. Cr is bonded in a tetrahedral geometry to four equivalent Ti atoms.
DOI: 10.17188/1707513
title: Materials Data on K6MoN4 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: 10.17188/1707515
title: Materials Data on BaErFe4O7 by Materials Project

description: BaErFe4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent ErO6 octahedra. All Ba–O bond lengths are 3.24 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Er–O bond lengths are 2.25 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ErO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (1.98 Å) and one longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Er3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1707516
title: Materials Data on ZrNbRe2 by Materials Project

description: ZrNbRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrNbRe2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Re atoms. Both Zr–Re bond lengths are 2.37 Å. Nb is bonded in a linear geometry to two equivalent Re atoms. Both Nb–Re bond lengths are 2.28 Å. Re is bonded in a linear geometry to one Zr and one Nb atom.
DOI: 10.17188/1707517
title: Materials Data on Ba2La2Mg2TiWO12 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: 10.17188/1707518
title: Materials Data on SbN 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: 10.17188/1707519
title: Materials Data on H4Pd(NO4)2 by Materials Project

description: PdH4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PdH4(NO4)2 sheet oriented in the (-1, 0, 2) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) Pd–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.35 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms.
DOI: 10.17188/1707520
title: Materials Data on Li2VCrO4 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: 10.17188/1707521
title: Materials Data on Y2CdGe2 by Materials Project

description: Y2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Y–Cd bond lengths are 3.43 Å. There are two shorter (2.96 Å) and four longer (3.08 Å) Y–Ge bond lengths. Cd is bonded to eight equivalent Y and four equivalent Ge atoms to form a mixture of corner and face-sharing CdY8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.91 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Y, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.53 Å.
DOI: 10.17188/1707522
title: Materials Data on Ca2NiWO6 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: 10.17188/1707523
title: Materials Data on Eu5Mg by Materials Project

description: MgEu5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Eu atoms to form MgEu12 cuboctahedra that share corners with eighteen equivalent EuEu9Mg3 cuboctahedra, edges with six equivalent MgEu12 cuboctahedra, edges with twelve equivalent EuEu10Mg2 cuboctahedra, faces with two equivalent MgEu12 cuboctahedra, and faces with eighteen EuEu9Mg3 cuboctahedra. There are six shorter (3.73 Å) and six longer (3.82 Å) Mg–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to three equivalent Mg and nine Eu atoms to form EuEu9Mg3 cuboctahedra that share corners with nine equivalent MgEu12 cuboctahedra, corners with nine equivalent EuEu9Mg3 cuboctahedra, edges with eighteen EuEu9Mg3 cuboctahedra, faces with three equivalent MgEu12 cuboctahedra, and faces with seventeen EuEu9Mg3 cuboctahedra. There are six shorter (3.80 Å) and three longer (3.82 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to two equivalent Mg and ten Eu atoms to form EuEu10Mg2 cuboctahedra that share corners with eighteen equivalent EuEu10Mg2 cuboctahedra, edges with four equivalent MgEu12 cuboctahedra, edges with fourteen EuEu9Mg3 cuboctahedra, faces with four equivalent MgEu12 cuboctahedra, and faces with sixteen EuEu9Mg3 cuboctahedra. There are two shorter (3.69 Å) and four longer (3.89 Å) Eu–Eu bond lengths.
DOI: 10.17188/1707524
title: Materials Data on V(C4N3)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: 10.17188/1707525
title: Materials Data on Li3MnFe2(BO3)3 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: 10.17188/1707526
title: Materials Data on Ca by Materials Project

description: Ca crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ca sheet oriented in the (0, 0, 1) direction. Ca is bonded in a square co-planar geometry to four equivalent Ca atoms. All Ca–Ca bond lengths are 3.63 Å.
DOI: 10.17188/1707527
title: Materials Data on Ba2TbV3O11 by Materials Project

description: Ba2TbV3O11 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 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 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 2.81–3.14 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.87 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.79 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 1.70–1.81 Å. In the third 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 1.70–1.82 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. 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 single-bond geometry to three Ba2+ and one V5+ atom. 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 1-coordinate geometry to one Ba2+, two equivalent Tb3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Tb3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Tb3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Tb3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Tb3+, and one V5+ atom.
DOI: 10.17188/1707528
title: Materials Data on LiAcRh2 by Materials Project

description: LiAcRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Li–Rh bond lengths are 2.91 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ac–Rh bond lengths are 2.91 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ac atoms.
DOI: 10.17188/1707529
title: Materials Data on Eu3Mg by Materials Project

description: MgEu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Eu atoms to form MgEu12 cuboctahedra that share corners with six equivalent MgEu12 cuboctahedra, corners with twelve equivalent EuEu8Mg4 cuboctahedra, edges with eighteen equivalent EuEu8Mg4 cuboctahedra, faces with eight equivalent MgEu12 cuboctahedra, and faces with twelve equivalent EuEu8Mg4 cuboctahedra. There are six shorter (3.70 Å) and six longer (3.77 Å) Mg–Eu bond lengths. Eu is bonded to four equivalent Mg and eight equivalent Eu atoms to form EuEu8Mg4 cuboctahedra that share corners with four equivalent MgEu12 cuboctahedra, corners with fourteen equivalent EuEu8Mg4 cuboctahedra, edges with six equivalent MgEu12 cuboctahedra, edges with twelve equivalent EuEu8Mg4 cuboctahedra, faces with four equivalent MgEu12 cuboctahedra, and faces with sixteen equivalent EuEu8Mg4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.68–3.85 Å.
DOI: 10.17188/1707530
title: Materials Data on Ba4Fe2MoWO12 by Materials Project

description: Ba4WMoFe2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one MoO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.96 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All W–O bond lengths are 1.98 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mo–O bond lengths are 2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.98 Å) and three longer (2.20 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W4+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Mo6+, and one Fe3+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–60°.