cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276599
title: Materials Data on Cu3PSe4 by Materials Project

description: Cu3PSe4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.45 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra.
DOI: 10.17188/1276600
title: Materials Data on CeB2Rh3 by Materials Project

description: CeRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, twelve equivalent Rh, and six equivalent B atoms. Both Ce–Ce bond lengths are 3.12 Å. All Ce–Rh bond lengths are 3.16 Å. All Ce–B bond lengths are 3.17 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Rh atoms.
DOI: 10.17188/1276601
title: Materials Data on Tb2Fe14B by Materials Project

description: Tb2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tb–Fe bond distances ranging from 3.03–3.36 Å. The Tb–B bond length is 2.87 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.19 Å. Both Tb–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two Tb, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded to four Tb and eight Fe atoms to form FeTb4Fe8 cuboctahedra that share corners with twelve FeTb4Fe8 cuboctahedra and faces with four equivalent FeTb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tb, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded to three Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with eight FeTb4Fe8 cuboctahedra, an edgeedge with one FeTb3Fe9 cuboctahedra, and faces with four FeTb4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two Tb and twelve Fe atoms. B is bonded in a 6-coordinate geometry to three Tb and six Fe atoms.
DOI: 10.17188/1276602
title: Materials Data on B13C2 by Materials Project

description: B13C2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent B sites. In the first B site, B is bonded in a linear geometry to two equivalent C atoms. Both B–C bond lengths are 1.44 Å. In the second B site, B is bonded in a single-bond geometry to three equivalent B and one C atom. There is one shorter (1.79 Å) and two longer (1.82 Å) B–B bond length. The B–C bond length is 1.61 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and two longer (1.79 Å) B–B bond length. C is bonded to four B atoms to form corner-sharing CB4 trigonal pyramids.
DOI: 10.17188/1276603
title: Materials Data on NdSF by Materials Project

description: NdSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are one shorter (2.91 Å) and four longer (2.93 Å) Nd–S bond lengths. All Nd–F bond lengths are 2.55 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Nd3+ and four equivalent F1- atoms. All S–F bond lengths are 3.16 Å. F1- is bonded to four equivalent Nd3+ and four equivalent S2- atoms to form a mixture of distorted edge and face-sharing FNd4S4 tetrahedra.
DOI: 10.17188/1276604
title: Materials Data on Nd(BC)2 by Materials Project

description: NdB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Nd–C bond lengths are 2.79 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Nd2+ and three equivalent B3+ atoms.
DOI: 10.17188/1276605
title: Materials Data on CeCuS2 by Materials Project

description: CeCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with four equivalent CeS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent CeS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.84–3.06 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent CeS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent CeS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom.
DOI: 10.17188/1276606
title: Materials Data on DyPO4 by Materials Project

description: DyPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Dy–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one P5+ atom.
DOI: 10.17188/1276607
title: Materials Data on Li3SbO4 by Materials Project

description: Li3SbO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are four shorter (2.07 Å) and two longer (2.57 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are two shorter (2.08 Å) and four longer (2.22 Å) Li–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. In the second O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form a mixture of edge and corner-sharing OLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 6–23°.
DOI: 10.17188/1276608
title: Materials Data on AgNO2 by Materials Project

description: AgNO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to one N3+ and six equivalent O2- atoms. The Ag–N bond length is 2.23 Å. There are two shorter (2.45 Å) and four longer (2.89 Å) Ag–O bond lengths. N3+ is bonded in a trigonal planar geometry to one Ag1+ and two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one N3+ atom.
DOI: 10.17188/1276609
title: Materials Data on BaRuO3 by Materials Project

description: BaRuO3 is (Cubic) Perovskite-like 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 nine equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.92 Å) and six longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.03 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms.
DOI: 10.17188/1276610
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ti–O bond distances ranging from 1.85–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1276611
title: Materials Data on AlVFe2 by Materials Project

description: Fe2VAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All V–Fe bond lengths are 2.47 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Al atoms. All Fe–Al bond lengths are 2.47 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1276612
title: Materials Data on Sm3RuO7 by Materials Project

description: Sm3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sm–O bond distances ranging from 2.28–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.71 Å) Sm–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ru5+ atom.
DOI: 10.17188/1276613
title: Materials Data on GaAg2 by Materials Project

description: Ag2Ga is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four Ga atoms to form a mixture of distorted corner, edge, and face-sharing AgGa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.93–3.03 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 1-coordinate geometry to eight Ag and five Ga atoms. Both Ag–Ag bond lengths are 2.93 Å. There are one shorter (2.85 Å) and four longer (2.92 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å.
DOI: 10.17188/1276614
title: Materials Data on Na2GeO3 by Materials Project

description: Na2GeO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent GeO4 tetrahedra, corners with five equivalent NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra, corners with eight equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ge4+ atoms to form distorted corner-sharing ONa2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Ge4+ atom.
DOI: 10.17188/1276615
title: Materials Data on U(SiOs)2 by Materials Project

description: U(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. All U–Os bond lengths are 3.17 Å. Os2- is bonded in a 4-coordinate geometry to four equivalent U4+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os2- and one Si atom. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1276616
title: Materials Data on NaNbO2 by Materials Project

description: NaNbO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.35 Å. Nb3+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Nb–O bond lengths are 2.19 Å. O2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of corner and edge-sharing ONa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276617
title: Materials Data on NaCuO2 by Materials Project

description: NaCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.36 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Cu–O bond lengths are 2.05 Å. O2- is bonded to three equivalent Na1+ and three equivalent Cu3+ atoms to form a mixture of corner and edge-sharing ONa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276618
title: Materials Data on NaCrO2 (SG:166) 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: 10.17188/1276619
title: Materials Data on NaMnO2 (SG:166) 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: 10.17188/1276620
title: Materials Data on NaMoO2 (SG:166) 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: 10.17188/1276621
title: Materials Data on NaNiO2 by Materials Project

description: NaNiO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.37 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Ni–O bond lengths are 2.02 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing ONa3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276622
title: Materials Data on Sr2YCu3(PbO4)2 by Materials Project

description: Pb2Sr2YCu3O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Y–O bond lengths. 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 CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.25 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 1.85 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.16–2.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms.