cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754364
title: Materials Data on Cu2IO3 by Materials Project

description: Cu2O3I crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2O3I sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent O atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one I atom. The O–I bond length is 2.02 Å. In the second O site, O is bonded in a trigonal planar geometry to three Cu atoms. I is bonded in a distorted single-bond geometry to one O atom.
DOI: 10.17188/1754365
title: Materials Data on Sr3Fe by Materials Project

description: Sr3Fe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to four equivalent Fe atoms. There are two shorter (3.62 Å) and two longer (3.93 Å) Sr–Fe bond lengths. Fe is bonded to twelve equivalent Sr atoms to form a mixture of face and corner-sharing FeSr12 cuboctahedra.
DOI: 10.17188/1754366
title: Materials Data on Ba4Nb2O9 by Materials Project

description: Ba4Nb2O9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.64 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 and faces with six equivalent NbO6 octahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.71 Å) and six longer (3.03 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.91 Å) and three longer (2.23 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1754367
title: Materials Data on Al(SnO2)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: 10.17188/1754368
title: Materials Data on LiCoPO4 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: 10.17188/1754369
title: Materials Data on LuB2Os by Materials Project

description: LuOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Lu–B bond distances ranging from 2.56–2.90 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.23–2.26 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.77 Å) and one longer (1.90 Å) B–B bond length.
DOI: 10.17188/1754370
title: Materials Data on YbCu5S4 by Materials Project

description: YbCu5S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with twelve CuS4 tetrahedra, edges with two equivalent YbS6 octahedra, edges with four equivalent CuS6 octahedra, and edges with six CuS4 tetrahedra. There are four shorter (2.72 Å) and two longer (2.74 Å) Yb–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve CuS4 tetrahedra, edges with two equivalent CuS6 octahedra, edges with four equivalent YbS6 octahedra, and edges with six CuS4 tetrahedra. There are four shorter (2.67 Å) and two longer (2.68 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one YbS6 octahedra, corners with five equivalent CuS6 octahedra, corners with six CuS4 tetrahedra, an edgeedge with one CuS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–56°. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with five equivalent YbS6 octahedra, corners with six CuS4 tetrahedra, an edgeedge with one YbS6 octahedra, edges with two equivalent CuS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are a spread of Cu–S bond distances ranging from 2.29–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb3+ and five Cu1+ atoms to form a mixture of distorted edge and corner-sharing SYb2Cu5 pentagonal bipyramids. In the second S2- site, S2- is bonded to one Yb3+ and six Cu1+ atoms to form distorted SYbCu6 pentagonal bipyramids that share corners with three equivalent SYbCu6 pentagonal bipyramids and edges with twelve SYb2Cu5 pentagonal bipyramids.
DOI: 10.17188/1754371
title: Materials Data on Sr4Al6MoO16 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: 10.17188/1754372
title: Materials Data on Na2FeO2 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: 10.17188/1754373
title: Materials Data on V2P3O10 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: 10.17188/1754374
title: Materials Data on BaMg(CO3)2 by Materials Project

description: BaMg(CO3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent MgO6 octahedra. There are six shorter (2.85 Å) and six longer (3.11 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share edges with six equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.09 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom.
DOI: 10.17188/1754375
title: Materials Data on Rb2CuAsF6 by Materials Project

description: Rb2CuAsF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent AsF6 octahedra. All Rb–F bond lengths are 3.07 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.25 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Cu1+, and one As3+ atom.
DOI: 10.17188/1754376
title: Materials Data on TiCrAs2 by Materials Project

description: CrAsTiAs is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent As3- atoms to form TiAs6 octahedra that share corners with twelve equivalent CrAs6 octahedra, edges with six equivalent TiAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–As bond lengths are 2.62 Å. Cr2+ is bonded to six equivalent As3- atoms to form CrAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent CrAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–As bond lengths are 2.52 Å. As3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing AsTi3Cr3 pentagonal pyramids.
DOI: 10.17188/1754377
title: Materials Data on LiV2OF5 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: 10.17188/1754378
title: Materials Data on NaPdN 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: 10.17188/1754381
title: Materials Data on Be3Co2(NF6)2 by Materials Project

description: Be3Co2F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Be3Co2F12 framework. In the Be3Co2F12 framework, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 11–45°. There is three shorter (1.56 Å) and one longer (1.57 Å) Be–F bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.95 Å) Co–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Co2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Co2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Be2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Co2+ atom.
DOI: 10.17188/1754383
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are four shorter (2.16 Å) and two longer (2.19 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 three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.12–2.48 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (1.97 Å) and two longer (2.26 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.03 Å) and two longer (2.05 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1754384
title: Materials Data on Fe3B7IO13 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: 10.17188/1754385
title: Materials Data on Rb2TlHgCl6 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: 10.17188/1754387
title: Materials Data on CsDy(MoO4)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: 10.17188/1754388
title: Materials Data on Rb2IrAuF6 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: 10.17188/1754389
title: Materials Data on Mg2Al2SiO9 by Materials Project

description: Mg2Al2SiO9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Mg2Al2SiO9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is three shorter (1.62 Å) and one longer (1.69 Å) Si–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Al atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg and two Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Al atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Mg, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Al atom.
DOI: 10.17188/1754390
title: Materials Data on VZn(SiO3)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: 10.17188/1754391
title: Materials Data on Nb12Sn3Sb by Materials Project

description: Nb12Sn3Sb crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.99 Å. Both Nb–Sb bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.59 Å. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.63 Å) and one longer (2.71 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.98 Å. Both Nb–Sb bond lengths are 2.97 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Sb atom. There are one shorter (2.61 Å) and one longer (2.71 Å) Nb–Nb bond lengths. There are one shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. The Nb–Sb bond length is 2.96 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent SnNb12 cuboctahedra, and faces with four equivalent SbNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent SbNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. Sb is bonded to twelve Nb atoms to form SbNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent SbNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra.
DOI: 10.17188/1754392
title: Materials Data on H34C19 by Materials Project

description: (CH3)3(CH2)7(CH)4C5H7 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight methane molecules, fourteen methane molecules, six methane molecules, and two neopentane molecules.
DOI: 10.17188/1754393
title: Materials Data on Sr2FeCu(PbO3)2 by Materials Project

description: Sr2FeCu(PbO3)2 crystallizes in the triclinic P-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 2.63–2.84 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with thirteen OSr4Fe2 octahedra, edges with four equivalent OSr4FePb octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu1+, and two equivalent Pb2+ atoms.