cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279989
title: Materials Data on Tm(CuTe)3 by Materials Project

description: TmCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, edges with four CuTe4 tetrahedra, and faces with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Tm–Te bond distances ranging from 2.99–3.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.58–2.75 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Cu–Te bond distances ranging from 2.61–2.63 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cu–Te bond distances ranging from 2.59–2.75 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–Te bond distances ranging from 2.63–2.68 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Tm3+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Tm3+ and four Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four Cu1+ atoms.
DOI: 10.17188/1279990
title: Materials Data on Rb4Fe2O5 (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: 10.17188/1279992
title: Materials Data on La6Mg22Al by Materials Project

description: La6Mg22Al crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, three equivalent La, and one Al atom. All Mg–Mg bond lengths are 3.19 Å. All Mg–La bond lengths are 3.48 Å. The Mg–Al bond length is 3.06 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent La atoms. There are three shorter (2.98 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.58 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form a mixture of corner and face-sharing MgLa4Mg8 cuboctahedra. All Mg–La bond lengths are 3.68 Å. La is bonded in a 12-coordinate geometry to twelve Mg atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1279994
title: Materials Data on Rb8Fe2O7 (SG:14) 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: 10.17188/1279995
title: Materials Data on Na2LaPS2O7 by Materials Project

description: Na2LaPSO7S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na2LaPSO7 framework. In the Na2LaPSO7 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.95 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom.
DOI: 10.17188/1279996
title: Materials Data on SiO2 by Materials Project

description: SiO2 is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is zero-dimensional and consists of three silanediol molecules. Si4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both Si–O bond lengths are 1.72 Å. O2- is bonded in a distorted single-bond geometry to one Si4+ atom.
DOI: 10.17188/1279997
title: Materials Data on CeInPt by Materials Project

description: CePtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.07 Å) and one longer (3.15 Å) Ce–Pt bond lengths. There are two shorter (3.27 Å) and four longer (3.42 Å) Ce–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent In atoms. All Pt–In bond lengths are 2.80 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Pt–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to six equivalent Ce and four Pt atoms.
DOI: 10.17188/1279998
title: Materials Data on CuHgC4(SN)4 by Materials Project

description: CuHgC4(NS)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four N3- and two equivalent S2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–N bond length. Both Cu–S bond lengths are 3.05 Å. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.57–3.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cu2+, one Hg2+, and one C4+ atom.
DOI: 10.17188/1279999
title: Materials Data on Cu(NO3)2 by Materials Project

description: Cu(NO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.40 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one N5+ atom.
DOI: 10.17188/1280000
title: Materials Data on NaB9Se8 by Materials Project

description: NaB9Se8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.13–3.65 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.93–2.01 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.03 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There is two shorter (1.96 Å) and one longer (1.97 Å) B–Se bond length. In the eighth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.95–1.98 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Na1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one B+1.67+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and two B+1.67+ atoms.
DOI: 10.17188/1280001
title: Materials Data on Eu(Sb3Os)4 by Materials Project

description: Eu(OsSb3)4 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three europium molecules and one OsSb3 framework. In the OsSb3 framework, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.72 Å. In the second Os2- site, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.
DOI: 10.17188/1280002
title: Materials Data on As2S3 by Materials Project

description: As2S3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2S3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two As3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms.
DOI: 10.17188/1280003
title: Materials Data on La4Te3N2 by Materials Project

description: La4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.33 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Te bond distances ranging from 3.40–3.60 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both La–N bond lengths are 2.38 Å. There are a spread of La–Te bond distances ranging from 3.18–3.57 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both La–N bond lengths are 2.37 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) La–Te bond lengths. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with four equivalent TeLa6 octahedra, an edgeedge with one TeLa6 octahedra, and edges with two equivalent NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–65°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Te2- site, Te2- is bonded to six La3+ atoms to form distorted TeLa6 octahedra that share corners with eight equivalent NLa4 tetrahedra, edges with two equivalent NLa4 tetrahedra, and faces with two equivalent TeLa6 octahedra.
DOI: 10.17188/1280004
title: Materials Data on CsK5Zn4Sn5S17 by Materials Project

description: CsK5Zn4Sn5S17 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.85 Å) and four longer (3.99 Å) Cs–S bond lengths. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.40 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.48 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three equivalent ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. In the second Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three K1+, one Zn2+, and one Sn4+ atom to form distorted SK3ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven equivalent SK3ZnSn trigonal bipyramids, and edges with four equivalent SK3ZnSn trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent K1+, one Zn2+, and one Sn4+ atom.
DOI: 10.17188/1280005
title: Materials Data on HoMn4(CuO4)3 by Materials Project

description: HoMn4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent O2- atoms to form HoO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Ho–O bond lengths are 2.57 Å. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn–O bond lengths are 1.99 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Ho3+, two equivalent Mn+4.50+, and one Cu1+ atom.
DOI: 10.17188/1280006
title: Materials Data on Pr5NiPb3 by Materials Project

description: Pr5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Pr–Ni bond lengths are 2.84 Å. There are a spread of Pr–Pb bond distances ranging from 3.30–3.81 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Pr–Pb bond lengths are 3.36 Å. Ni is bonded to six equivalent Pr atoms to form face-sharing NiPr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1280011
title: Materials Data on GdMn4(CuO4)3 by Materials Project

description: GdCu3Mn4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.53–2.63 Å. There are four inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom.