cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278120
title: Materials Data on TlV2SbO8 by Materials Project

description: V2TlSbO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of V–O bond distances ranging from 1.63–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. Tl1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.37 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six VO4 tetrahedra. There is one shorter (1.99 Å) and five longer (2.00 Å) Sb–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+, two equivalent Tl1+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one Tl1+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+, two equivalent Tl1+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom.
DOI: 10.17188/1278121
title: Materials Data on Hg2Pb(SBr)2 by Materials Project

description: Hg2Pb(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. There are one shorter (3.55 Å) and one longer (3.62 Å) Hg–Br bond lengths. Pb2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing PbSBr3 trigonal pyramids. The Pb–S bond length is 3.06 Å. There are a spread of Pb–Br bond distances ranging from 2.75–3.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Hg2+ and one Br1- atom. The S–Br bond length is 3.96 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Hg2+, one Pb2+, and one Br1- atom. The S–Br bond length is 4.05 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two S2- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one Pb2+ atom.
DOI: 10.17188/1278122
title: Materials Data on NaMo(PO4)2 by Materials Project

description: NaMo(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.14 Å. There are two 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 MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo5+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1278123
title: Materials Data on DyNi2B2C by Materials Project

description: DyNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Dy–C bond lengths are 2.51 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CDy4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Dy3+ and two equivalent B3- atoms to form distorted CDy4B2 octahedra that share corners with four equivalent CDy4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CDy4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1278124
title: Materials Data on U5Ge3 by Materials Project

description: U5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of U–Ge bond distances ranging from 2.93–3.19 Å. In the second U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Ge atoms. Both U–U bond lengths are 2.73 Å. All U–Ge bond lengths are 2.97 Å. Ge is bonded in a 9-coordinate geometry to nine U atoms.
DOI: 10.17188/1278125
title: Materials Data on La4(CoO3)3 by Materials Project

description: La4(CoO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.88 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.85 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Co–O bond distances ranging from 2.00–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Co2+ atoms to form corner-sharing OLa2Co2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co2+ atoms.
DOI: 10.17188/1278127
title: Materials Data on LiScSiO4 by Materials Project

description: LiScSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent ScO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ScO6 octahedra, an edgeedge with one ScO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1278128
title: Materials Data on BaY2CoO5 (SG:62) 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: 10.17188/1278129
title: Materials Data on K4Zn(WO4)3 (SG: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: 10.17188/1278131
title: Materials Data on NaMnCr(CN)6 (SG:216) 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: 10.17188/1278132
title: Materials Data on V3O5 by Materials Project

description: V3O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.77–2.19 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–O bond distances ranging from 1.94–2.16 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids.
DOI: 10.17188/1278133
title: Materials Data on K3Na(MoO4)2 (SG:15) 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: 10.17188/1278134
title: Materials Data on GdSi2Rh3 by Materials Project

description: GdRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Gd–Rh bond lengths are 3.33 Å. All Gd–Si bond lengths are 3.21 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Gd and four equivalent Si atoms. All Rh–Si bond lengths are 2.44 Å. Si is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Rh atoms.
DOI: 10.17188/1278135
title: Materials Data on In2Te3 by Materials Project

description: In2Te3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with seven InTe4 tetrahedra and an edgeedge with one TeTe12 cuboctahedra. There are a spread of In–Te bond distances ranging from 2.78–2.89 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent TeTe12 cuboctahedra and corners with eight InTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ and one Te2- atom. The Te–Te bond length is 4.17 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Te2- site, Te2- is bonded to twelve equivalent Te2- atoms to form TeTe12 cuboctahedra that share corners with twelve equivalent InTe4 tetrahedra and edges with twelve equivalent InTe4 tetrahedra.
DOI: 10.17188/1278136
title: Materials Data on EuMn2O5 (SG:55) 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: 10.17188/1278137
title: Materials Data on BaNd2(MoO4)4 by Materials Project

description: BaNd2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.55 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one Mo6+ atom.
DOI: 10.17188/1278138
title: Materials Data on Ca3Co(SeO3)4 (SG:88) 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: 10.17188/1278139
title: Materials Data on DyFeGe2O7 by Materials Project

description: DyFeGe2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.44 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one GeO5 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is three shorter (1.78 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent GeO5 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 tetrahedra that share corners with two equivalent GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.75–2.40 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Fe3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom.
DOI: 10.17188/1278140
title: Materials Data on Ho3Co by Materials Project

description: Ho3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ho3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Co atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Ho–Co bond lengths. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.67 Å) and one longer (2.75 Å) Ho–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Ho atoms.
DOI: 10.17188/1278141
title: Materials Data on Ti2Cu3 by Materials Project

description: Ti2Cu3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to six Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.66–3.14 Å. In the second Ti site, Ti is bonded in a distorted q6 geometry to ten Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.62–2.66 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five equivalent Ti and five Cu atoms. There are four shorter (2.55 Å) and one longer (2.79 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Ti and five Cu atoms. All Cu–Cu bond lengths are 2.57 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ti and four equivalent Cu atoms.
DOI: 10.17188/1278142
title: Materials Data on Ba2Sm(CuO2)3 by Materials Project

description: Ba2Sm(CuO2)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.94 Å) Ba–O bond lengths. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.47 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.60 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.