cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689817
title: Materials Data on Y4Fe4Co12B3C by Materials Project

description: Y4Fe4Co12B3C crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Fe and twelve Co atoms. All Y–Fe bond lengths are 2.88 Å. There are six shorter (3.16 Å) and six longer (3.18 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co, three equivalent B, and three equivalent C atoms. All Y–Co bond lengths are 2.86 Å. All Y–B bond lengths are 2.88 Å. All Y–C bond lengths are 2.88 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six B atoms. All Y–Co bond lengths are 2.88 Å. All Y–B bond lengths are 2.88 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three shorter (2.41 Å) and three longer (2.44 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three shorter (2.42 Å) and three longer (2.46 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to four Y, two Fe, one B, and one C atom. The Co–B bond length is 2.03 Å. The Co–C bond length is 2.00 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to four Y, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. C is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.
DOI: 10.17188/1689819
title: Materials Data on KMnH5(SO5)2 by Materials Project

description: KMnH5(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.26 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.23 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one S6+ atom.
DOI: 10.17188/1689821
title: Materials Data on Hf6Al16Pd7 by Materials Project

description: Hf6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Pd, and eight Al atoms. All Hf–Hf bond lengths are 3.19 Å. All Hf–Pd bond lengths are 3.21 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Hf and eight Al atoms to form distorted PdHf4Al8 cuboctahedra that share corners with four equivalent PdHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pd4 tetrahedra, edges with four equivalent AlHf3Pd4 tetrahedra, and faces with eight equivalent PdHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pd atoms to form distorted AlHf3Pd4 tetrahedra that share corners with six equivalent PdHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pd4 tetrahedra, edges with three equivalent PdHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pd4 tetrahedra, and faces with three equivalent AlHf3Pd4 tetrahedra.
DOI: 10.17188/1689823
title: Materials Data on K2AlAgBr6 by Materials Project

description: K2AgAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.81 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.85 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.53 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Ag1+, and one Al3+ atom.
DOI: 10.17188/1689824
title: Materials Data on NaCr2BiO6 by Materials Project

description: NaCr2BiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.57 Å) Na–O bond lengths. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is three shorter (1.89 Å) and three longer (2.03 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are three shorter (1.96 Å) and three longer (2.06 Å) Cr–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.35 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Cr4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Na1+, two Cr4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing ONaCr2Bi tetrahedra.
DOI: 10.17188/1689825
title: Materials Data on AlCu6SClO19 by Materials Project

description: (Cu6AlSO16Cl)2(O2)3 crystallizes in the trigonal P31c space group. The structure is two-dimensional and consists of two trioxirane molecules and two Cu6AlSO16Cl sheets oriented in the (0, 0, 1) direction. In each Cu6AlSO16Cl sheet, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with five CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.30 Å. In the second Cu site, Cu is bonded to five O and one Cl atom to form distorted CuClO5 octahedra that share an edgeedge with one AlO6 octahedra and edges with five CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.15 Å. The Cu–Cl bond length is 2.54 Å. Al is bonded to six O atoms to form AlO6 octahedra that share edges with six CuClO5 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one Al atom. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Cu and one S atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one Al atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the sixth O site, O is bonded in a single-bond geometry to one S atom. Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms.
DOI: 10.17188/1689826
title: Materials Data on K2CrF5 by Materials Project

description: K2CrF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.89 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.18 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.27 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.06 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.10 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–F bond distances ranging from 1.91–2.02 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cr–F bond distances ranging from 1.91–2.02 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to four K1+ and two equivalent Cr3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to four K1+ and two Cr3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Cr3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Cr3+ atom.
DOI: 10.17188/1689827
title: Materials Data on MgAlSi4O15 by Materials Project

description: MgAlSi4O13O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight water molecules and one MgAlSi4O13 framework. In the MgAlSi4O13 framework, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.08 Å. Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.80–2.18 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Al and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom.
DOI: 10.17188/1689828
title: Materials Data on MgCo(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: 10.17188/1689831
title: Materials Data on Li3Co2(CO3)4 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: 10.17188/1689832
title: Materials Data on EuAgO2 by Materials Project

description: EuAgO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing EuO6 octahedra. There are two shorter (2.37 Å) and four longer (2.38 Å) Eu–O bond lengths. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Eu3+ and one Ag1+ atom to form a mixture of edge and corner-sharing OEu3Ag tetrahedra.
DOI: 10.17188/1689833
title: Materials Data on K2GaCuF6 by Materials Project

description: K2CuGaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent GaF6 octahedra. All K–F bond lengths are 2.95 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.23 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.94 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one Ga3+ atom.
DOI: 10.17188/1689834
title: Materials Data on TaSiRu2 by Materials Project

description: TaRu2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaRu2Si ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Ru atoms. Both Ta–Ru bond lengths are 2.21 Å. Ru is bonded in a linear geometry to one Ta and one Si atom. The Ru–Si bond length is 2.26 Å. Si is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1689836
title: Materials Data on Re3Pt by Materials Project

description: Re3Pt crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to twelve Re atoms to form ReRe12 cuboctahedra that share corners with six equivalent ReRe12 cuboctahedra, corners with twelve equivalent PtRe6Pt6 cuboctahedra, edges with eighteen ReRe12 cuboctahedra, faces with two equivalent PtRe6Pt6 cuboctahedra, and faces with eighteen ReRe12 cuboctahedra. There are six shorter (2.74 Å) and six longer (2.79 Å) Re–Re bond lengths. In the second Re site, Re is bonded to nine Re and three equivalent Pt atoms to form ReRe9Pt3 cuboctahedra that share corners with eighteen equivalent ReRe9Pt3 cuboctahedra, edges with six equivalent PtRe6Pt6 cuboctahedra, edges with twelve ReRe12 cuboctahedra, faces with six equivalent PtRe6Pt6 cuboctahedra, and faces with fourteen ReRe12 cuboctahedra. All Re–Re bond lengths are 2.79 Å. All Re–Pt bond lengths are 2.80 Å. Pt is bonded to six equivalent Re and six equivalent Pt atoms to form PtRe6Pt6 cuboctahedra that share corners with six equivalent PtRe6Pt6 cuboctahedra, corners with twelve equivalent ReRe12 cuboctahedra, edges with six equivalent PtRe6Pt6 cuboctahedra, edges with twelve equivalent ReRe9Pt3 cuboctahedra, faces with six equivalent PtRe6Pt6 cuboctahedra, and faces with fourteen ReRe12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å.
DOI: 10.17188/1689837
title: Materials Data on YbAlCu by Materials Project

description: YbCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Al atoms. There are two shorter (3.08 Å) and four longer (3.20 Å) Yb–Cu bond lengths. There are two shorter (3.15 Å) and four longer (3.21 Å) Yb–Al bond lengths. Cu is bonded to six equivalent Yb, two equivalent Cu, and four equivalent Al atoms to form distorted CuYb6Al4Cu2 cuboctahedra that share corners with eight equivalent AlYb6Al2Cu4 cuboctahedra, corners with ten equivalent CuYb6Al4Cu2 cuboctahedra, edges with six equivalent CuYb6Al4Cu2 cuboctahedra, faces with six equivalent CuYb6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlYb6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. All Cu–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Yb, four equivalent Cu, and two equivalent Al atoms to form AlYb6Al2Cu4 cuboctahedra that share corners with eight equivalent CuYb6Al4Cu2 cuboctahedra, corners with ten equivalent AlYb6Al2Cu4 cuboctahedra, edges with six equivalent AlYb6Al2Cu4 cuboctahedra, faces with six equivalent AlYb6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuYb6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1689838
title: Materials Data on Li2CoP2O7 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: 10.17188/1689839
title: Materials Data on BaGd2CuO5 by Materials Project

description: Gd2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.35 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with four equivalent GdO7 pentagonal bipyramids, edges with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one GdO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Gd–O bond distances ranging from 2.34–2.41 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five GdO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one GdO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.32–2.42 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent GdO7 pentagonal bipyramids, edges with three GdO7 pentagonal bipyramids, and a faceface with one GdO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Gd3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Gd2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Cu2+ atom.