cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743754
title: Materials Data on Cs4PbCl6 by Materials Project

description: Cs4PbCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–3.78 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pb–Cl bond lengths are 2.93 Å. Cl1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1743757
title: Materials Data on K2PtC2Cl2O5 by Materials Project

description: K2PtC2O5Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.03 Å. There are a spread of K–Cl bond distances ranging from 3.15–3.30 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. There are one shorter (3.32 Å) and one longer (3.59 Å) K–Cl bond lengths. Pt2+ is bonded in a square co-planar geometry to two O2- and two Cl1- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Pt–O bond lengths. There are one shorter (2.29 Å) and one longer (2.31 Å) Pt–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pt2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one O2- atom. The O–O bond length is 1.24 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Pt2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Pt2+ atom.
DOI: 10.17188/1743759
title: Materials Data on EuSi3Ni by Materials Project

description: EuNiSi3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu2+ is bonded to twelve Si+1.33- atoms to form EuSi12 cuboctahedra that share corners with eight equivalent EuSi12 cuboctahedra, corners with eight equivalent SiEu4Si4Ni4 cuboctahedra, edges with four equivalent EuSi12 cuboctahedra, edges with four equivalent SiEu4Si4Ni4 cuboctahedra, edges with eight equivalent NiSi8 tetrahedra, faces with four equivalent EuSi12 cuboctahedra, and faces with four equivalent NiSi8 tetrahedra. There are eight shorter (3.16 Å) and four longer (3.21 Å) Eu–Si bond lengths. Ni2+ is bonded to eight Si+1.33- atoms to form distorted NiSi8 tetrahedra that share corners with four equivalent NiSi8 tetrahedra, edges with four equivalent SiEu4Si4Ni4 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent EuSi12 cuboctahedra, and faces with four equivalent NiSi8 tetrahedra. There are four shorter (2.40 Å) and four longer (2.92 Å) Ni–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Eu2+, two equivalent Ni2+, and three Si+1.33- atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded to four equivalent Eu2+, four equivalent Ni2+, and four equivalent Si+1.33- atoms to form distorted SiEu4Si4Ni4 cuboctahedra that share corners with eight equivalent EuSi12 cuboctahedra, corners with twelve equivalent SiEu4Si4Ni4 cuboctahedra, edges with four equivalent EuSi12 cuboctahedra, edges with four equivalent NiSi8 tetrahedra, and faces with four equivalent SiEu4Si4Ni4 cuboctahedra.
DOI: 10.17188/1743760
title: Materials Data on Li3Ti2CrO6 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: 10.17188/1743761
title: Materials Data on Sc5(CoSn3)6 by Materials Project

description: Sc5Co6Sn18 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six Co and twelve Sn atoms. There are two shorter (3.42 Å) and four longer (3.46 Å) Sc–Co bond lengths. There are a spread of Sc–Sn bond distances ranging from 3.27–3.32 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are a spread of Sc–Co bond distances ranging from 2.93–2.95 Å. There are a spread of Sc–Sn bond distances ranging from 3.01–3.26 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to three Sc and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.56–2.70 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Sc and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.69 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three Sc and two Co atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Sc, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the third Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Sc and three Co atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three Sc, two Co, and one Sn atom. The Sn–Sn bond length is 2.95 Å. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Sc, two equivalent Co, and one Sn atom. In the sixth Sn site, Sn is bonded in a distorted L-shaped geometry to two equivalent Sc atoms.
DOI: 10.17188/1743762
title: Materials Data on Tb3SmNi4 by Materials Project

description: Tb3SmNi4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–2.93 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–2.97 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.86–2.93 Å. Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–2.95 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Tb, one Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to five Tb, two equivalent Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Tb, four equivalent Sm, and two equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms.
DOI: 10.17188/1743763
title: Materials Data on MnPbN2 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: 10.17188/1743764
title: Materials Data on CaSn2S5 by Materials Project

description: CaSn2S5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CaSn2S5 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four equivalent SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–S bond distances ranging from 2.51–2.71 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms.
DOI: 10.17188/1743765
title: Materials Data on Cs2CN2 by Materials Project

description: Cs2CN2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three Cs2CN2 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) Cs–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom.
DOI: 10.17188/1743767
title: Materials Data on Ce2Si7 by Materials Project

description: Ce2Si7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to fourteen Si atoms. There are a spread of Ce–Si bond distances ranging from 3.02–3.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Si atoms. There are one shorter (2.53 Å) and four longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four equivalent Ce and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.66 Å.
DOI: 10.17188/1743768
title: Materials Data on LiLu2Re by Materials Project

description: LiLu2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Lu atoms. All Li–Lu bond lengths are 2.96 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Re atoms. All Lu–Re bond lengths are 2.96 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1743772
title: Materials Data on YSbAu2 by Materials Project

description: YAu2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAu2Sb ribbons oriented in the (1, 0, 0) direction. Y3+ is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.65 Å. Au is bonded in a linear geometry to one Y3+ and one Sb3- atom. The Au–Sb bond length is 2.67 Å. Sb3- is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1743773
title: Materials Data on Rb3IrCl6O by Materials Project

description: Rb3IrOCl6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Cl1- atoms. Both Rb–O bond lengths are 3.56 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.62 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.64 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.32–3.55 Å. Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.38 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom.
DOI: 10.17188/1743774
title: Materials Data on LiHg2Au by Materials Project

description: LiAuHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAuHg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.64 Å. Au is bonded in a linear geometry to two equivalent Hg atoms. Both Au–Hg bond lengths are 2.76 Å. Hg is bonded in a linear geometry to one Li and one Au atom.
DOI: 10.17188/1743775
title: Materials Data on Y5Si4 by Materials Project

description: Y5Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 2.95–3.44 Å. In the second Y site, Y is bonded to six Si atoms to form a mixture of distorted face, edge, and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Y–Si bond distances ranging from 3.05–3.14 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.02 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.83–3.03 Å. In the fifth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Y–Si bond distances ranging from 2.93–3.20 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Y and one Si atom. The Si–Si bond length is 2.49 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom.
DOI: 10.17188/1743776
title: Materials Data on Li2FeO3 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: 10.17188/1743777
title: Materials Data on MnGe2 by Materials Project

description: MnGe2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to two equivalent Mn and eight equivalent Ge atoms. Both Mn–Mn bond lengths are 2.43 Å. All Mn–Ge bond lengths are 2.56 Å. Ge is bonded in a 4-coordinate geometry to four equivalent Mn atoms.
DOI: 10.17188/1743778
title: Materials Data on LiNiAsO4 by Materials Project

description: LiNi(AsO4) is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent AsO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Li–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent AsO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent LiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one As5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one As5+ atom.
DOI: 10.17188/1743779
title: Materials Data on Li2VF4 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: 10.17188/1743780
title: Materials Data on UCoSe3 by Materials Project

description: UCoSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.76–3.06 Å. Co2+ is bonded to six Se2- atoms to form corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Co–Se bond distances ranging from 2.44–2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent U4+ and two equivalent Co2+ atoms to form distorted corner-sharing SeU2Co2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Co2+ atoms.
DOI: 10.17188/1743781
title: Materials Data on Mn(PO3)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: 10.17188/1743782
title: Materials Data on Dy4InIr by Materials Project

description: Dy4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Dy–Ir bond lengths are 2.84 Å. All Dy–In bond lengths are 3.46 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Dy–Ir bond lengths are 2.81 Å. Both Dy–In bond lengths are 3.50 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Dy–Ir bond lengths are 3.48 Å. Both Dy–In bond lengths are 3.25 Å. Ir is bonded in a 6-coordinate geometry to nine Dy atoms. In is bonded in a 12-coordinate geometry to nine Dy and three equivalent In atoms. All In–In bond lengths are 3.20 Å.
DOI: 10.17188/1743783
title: Materials Data on LiY2Co by Materials Project

description: LiY2Co crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2Co ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.33 Å. Y is bonded in a linear geometry to one Li and one Co atom. The Y–Co bond length is 2.21 Å. Co is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1743784
title: Materials Data on Ba3BiIrRuO9 by Materials Project

description: Ba3BiRuIrO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. In the third 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 2.71–3.06 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ru–O bond distances ranging from 1.96–2.06 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ir–O bond distances ranging from 2.01–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Bi–O bond distances ranging from 2.27–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ru5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ru5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir4+, and one Bi3+ atom.