cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720706
title: Materials Data on La2Ga10Ni by Materials Project

description: La2NiGa10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of La–Ga bond distances ranging from 3.29–3.52 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.55 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ni, and three Ga atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. The Ga–Ga bond length is 2.45 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms.
DOI: 10.17188/1720707
title: Materials Data on Cs3Mo2(O2F)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: 10.17188/1720708
title: Materials Data on Mg4Si7 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: 10.17188/1720709
title: Materials Data on Pr4GaSbS9 by Materials Project

description: Pr4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.12 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–2.97 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted edge-sharing PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.81–2.91 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.35 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.84 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with two equivalent SPr2GaSb tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with two equivalent SPr2GaSb tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded to two Pr3+, one Ga3+, and one Sb3+ atom to form distorted corner-sharing SPr2GaSb tetrahedra. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ga3+ atom.
DOI: 10.17188/1720710
title: Materials Data on NO by Materials Project

description: NO is alpha U structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four nitroxyl molecules. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.18 Å. O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1720711
title: Materials Data on Er5Ni2Bi by Materials Project

description: Er5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Ni and two equivalent Bi atoms to form distorted ErNi4Bi2 octahedra that share corners with six equivalent ErNi4Bi2 octahedra, corners with sixteen equivalent ErNi3Bi2 trigonal bipyramids, and faces with eight equivalent ErNi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–52°. All Er–Ni bond lengths are 2.98 Å. Both Er–Bi bond lengths are 3.39 Å. In the second Er site, Er is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted ErNi3Bi2 trigonal bipyramids that share corners with four equivalent ErNi4Bi2 octahedra, corners with twelve equivalent ErNi3Bi2 trigonal bipyramids, edges with seven equivalent ErNi3Bi2 trigonal bipyramids, faces with two equivalent ErNi4Bi2 octahedra, and a faceface with one ErNi3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.84 Å) and one longer (2.92 Å) Er–Ni bond lengths. Both Er–Bi bond lengths are 3.26 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.76 Å. Bi is bonded in a 10-coordinate geometry to ten Er atoms.
DOI: 10.17188/1720712
title: Materials Data on UC2S(NO2)4 by Materials Project

description: UC2S(NO4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two UC2S(NO4)2 ribbons oriented in the (1, 0, 0) direction. In each UC2S(NO4)2 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one O2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–O bond length is 1.32 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom.
DOI: 10.17188/1720713
title: Materials Data on Ba2HoCl7 by Materials Project

description: Ba2HoCl7 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.39 Å. Ho3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Ho–Cl bond distances ranging from 2.67–2.79 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Ho tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Ho tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Ho3+ atom to form a mixture of edge and corner-sharing ClBa3Ho tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ho3+ atom. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Ho tetrahedra.
DOI: 10.17188/1720714
title: Materials Data on TaTiNb2 by Materials Project

description: TiTaNb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiTaNb2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Nb atoms. Both Ti–Nb bond lengths are 2.30 Å. Ta is bonded in a linear geometry to two equivalent Nb atoms. Both Ta–Nb bond lengths are 2.38 Å. Nb is bonded in a linear geometry to one Ti and one Ta atom.
DOI: 10.17188/1720715
title: Materials Data on Rb2AuI by Materials Project

description: Rb2AuI crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2AuI ribbons oriented in the (0, 1, 0) direction. Rb1+ is bonded in a linear geometry to one Au1- and one I1- atom. The Rb–Au bond length is 3.22 Å. The Rb–I bond length is 3.41 Å. Au1- is bonded in a linear geometry to two equivalent Rb1+ atoms. I1- is bonded in a linear geometry to two equivalent Rb1+ atoms.
DOI: 10.17188/1720716
title: Materials Data on CeNi2B3 by Materials Project

description: CeNi2B3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve B3- atoms. There are a spread of Ce–B bond distances ranging from 2.89–3.20 Å. In the second Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve B3- atoms. There are eight shorter (2.81 Å) and four longer (2.97 Å) Ce–B bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve B3- atoms. There are four shorter (2.94 Å) and eight longer (2.99 Å) Ce–B bond lengths. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.07 Å) and two longer (2.14 Å) Ni–B bond lengths. In the second Ni3+ site, Ni3+ is bonded in a 3-coordinate geometry to three B3- atoms. There are one shorter (1.98 Å) and two longer (2.07 Å) Ni–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 1-coordinate geometry to four Ce3+, three Ni3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.74 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Ce3+, two Ni3+, and three B3- atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B–B bond length.
DOI: 10.17188/1720717
title: Materials Data on TbH7C4O11 by Materials Project

description: TbC4H7O11 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two TbC4H7O11 sheets oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one C3+ atom.
DOI: 10.17188/1720718
title: Materials Data on H4Pd(NO4)2 by Materials Project

description: PdH4(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four akos015951075 molecules. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 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 1.23–1.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 single-bond geometry to one N5+ 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: 10.17188/1720719
title: Materials Data on Ce(SO6)2 by Materials Project

description: Ce(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ce(SO6)2 sheets oriented in the (0, 0, 1) direction. Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.12–2.48 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the third O site, O is bonded in a single-bond geometry to one Ce atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Ce atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1720720
title: Materials Data on HoAlPd by Materials Project

description: HoPdAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Al atoms. There are a spread of Ho–Pd bond distances ranging from 2.84–3.11 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.27 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.69 Å. Al is bonded in a 4-coordinate geometry to six equivalent Ho and four equivalent Pd atoms.
DOI: 10.17188/1720722
title: Materials Data on ThSc2(BRh)12 by Materials Project

description: ThSc2(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.00 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are a spread of Th–B bond distances ranging from 3.02–3.19 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Sc–Rh bond distances ranging from 2.89–3.19 Å. There are a spread of Sc–B bond distances ranging from 3.00–3.17 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.91 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.18 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.12 Å) Sc–B bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.23 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are four shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.31 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.22 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the third B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.
DOI: 10.17188/1720724
title: Materials Data on Li4FeTe(WO6)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: 10.17188/1720725
title: Materials Data on SmZnGe by Materials Project

description: SmZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing SmZn6Ge6 cuboctahedra. All Sm–Zn bond lengths are 3.02 Å. All Sm–Ge bond lengths are 3.29 Å. In the second Sm site, Sm is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing SmZn6Ge6 cuboctahedra. All Sm–Zn bond lengths are 3.38 Å. All Sm–Ge bond lengths are 3.10 Å. Zn is bonded in a 3-coordinate geometry to six Sm and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. Ge is bonded in a 3-coordinate geometry to six Sm and three equivalent Zn atoms.
DOI: 10.17188/1720726
title: Materials Data on Ba4Bi3PbO12 by Materials Project

description: Ba4PbBi3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.15 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 2.76–3.35 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. All Pb–O bond lengths are 2.23 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Bi–O bond lengths are 2.22 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Bi–O bond lengths are 2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb4+, and one Bi4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Pb4+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Bi4+ atoms.