cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729276
title: Materials Data on Lu3Ga2 by Materials Project

description: Lu3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.85–3.62 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.92–3.43 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.89–3.22 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Lu atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Lu and one Ga atom. The Ga–Ga bond length is 2.75 Å.
DOI: 10.17188/1729277
title: Materials Data on RbFeCu(PO4)2 by Materials Project

description: RbFeCu(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.25 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Cu–O bond distances ranging from 1.94–2.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–43°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Fe3+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1729278
title: Materials Data on Cs2RbSb by Materials Project

description: RbCs2Sb is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two antimony;cesium molecules and two rubidium molecules.
DOI: 10.17188/1729280
title: Materials Data on FeCoO4 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: 10.17188/1729282
title: Materials Data on Pu3Ta by Materials Project

description: Pu3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ta atoms to form PuPu8Ta4 cuboctahedra that share corners with twelve equivalent PuPu8Ta4 cuboctahedra, edges with eight equivalent TaPu12 cuboctahedra, edges with sixteen PuPu8Ta4 cuboctahedra, faces with four equivalent TaPu12 cuboctahedra, and faces with fourteen PuPu8Ta4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.20 Å) Pu–Pu bond lengths. All Pu–Ta bond lengths are 3.14 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Ta atoms to form PuPu8Ta4 cuboctahedra that share corners with four equivalent PuPu8Ta4 cuboctahedra, corners with eight equivalent TaPu12 cuboctahedra, edges with twenty-four PuPu8Ta4 cuboctahedra, faces with six equivalent TaPu12 cuboctahedra, and faces with twelve PuPu8Ta4 cuboctahedra. All Pu–Ta bond lengths are 3.20 Å. Ta is bonded to twelve Pu atoms to form TaPu12 cuboctahedra that share corners with four equivalent TaPu12 cuboctahedra, corners with eight equivalent PuPu8Ta4 cuboctahedra, edges with eight equivalent TaPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ta4 cuboctahedra, faces with four equivalent TaPu12 cuboctahedra, and faces with fourteen PuPu8Ta4 cuboctahedra.
DOI: 10.17188/1729283
title: Materials Data on Ba5P3O12F by Materials Project

description: Ba5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. The Ba–F bond length is 2.59 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.
DOI: 10.17188/1729284
title: Materials Data on Tb3SbO7 by Materials Project

description: Tb3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.65 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Tb–O bond distances ranging from 2.23–2.48 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.
DOI: 10.17188/1729285
title: Materials Data on LiTiSe2O by Materials Project

description: Li2O2(TiSe2)2 is Hydrophilite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three Li2O2 sheets oriented in the (0, 0, 1) direction and three TiSe2 sheets oriented in the (0, 0, 1) direction. In each Li2O2 sheet, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. O2- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se+1.50- atoms to form edge-sharing TiSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Ti–Se bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1729286
title: Materials Data on Li3V6N11 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: 10.17188/1729287
title: Materials Data on CsVFeF6 by Materials Project

description: CsVFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.21–3.33 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (2.03 Å) V–F bond length. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are two shorter (2.02 Å) and four longer (2.12 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V2+, and one Fe3+ atom.
DOI: 10.17188/1729289
title: Materials Data on CaH3 by Materials Project

description: CaH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen H atoms. There are eight shorter (2.28 Å) and six longer (2.64 Å) Ca–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Ca atoms to form HCa4 tetrahedra that share corners with twelve equivalent HCa6 octahedra, corners with sixteen equivalent HCa4 tetrahedra, edges with six equivalent HCa4 tetrahedra, and faces with four equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H site, H is bonded to six equivalent Ca atoms to form HCa6 octahedra that share corners with six equivalent HCa6 octahedra, corners with twenty-four equivalent HCa4 tetrahedra, edges with twelve equivalent HCa6 octahedra, and faces with eight equivalent HCa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1729291
title: Materials Data on Rb2NaNdI6 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: 10.17188/1729292
title: Materials Data on Eu2Ti2O5 by Materials Project

description: Eu2Ti2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.59 Å. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO5 square pyramids. There are four shorter (2.80 Å) and eight longer (2.86 Å) Eu–O bond lengths. Ti3+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with five equivalent TiO5 square pyramids and faces with four equivalent EuO12 cuboctahedra. There is one shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Eu2+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1729293
title: Materials Data on NaTi3Nb(CuO4)3 by Materials Project

description: NaCu3Ti3NbO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share faces with two equivalent NbO6 octahedra and faces with six equivalent TiO6 octahedra. There are six shorter (2.66 Å) and six longer (2.67 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.01 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, one Nb5+, and one Cu2+ atom.
DOI: 10.17188/1729294
title: Materials Data on RbLuS2O9 by Materials Project

description: RbLuS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.24 Å. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Lu atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Lu, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb, one Lu, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Lu, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Lu, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb, one Lu, and one S atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Lu, and one S atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Lu, and one S atom.
DOI: 10.17188/1729295
title: Materials Data on PbCI3N2 by Materials Project

description: PbCN2I3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pb4+ is bonded to six I1- atoms to form face-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.10–3.16 Å. C4+ is bonded in a linear geometry to two N+2.50- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.49–3.76 Å. In the second N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.52–3.76 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Pb4+ and two equivalent N+2.50- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Pb4+ and one N+2.50- atom. In the third I1- site, I1- is bonded to two equivalent Pb4+ and three N+2.50- atoms to form distorted edge-sharing IPb2N3 trigonal bipyramids.
DOI: 10.17188/1729296
title: Materials Data on W2Br5 by Materials Project

description: W2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one W2Br5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.52–2.74 Å. In the second W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the third W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the fourth W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.58–2.85 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to two W+2.50+ atoms. In the eighth Br1- site, Br1- is bonded in a water-like geometry to two equivalent W+2.50+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the tenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two W+2.50+ atoms.
DOI: 10.17188/1729297
title: Materials Data on Tl3VF6 by Materials Project

description: VTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.97 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent VF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.29 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.65 Å. F1- is bonded in a 2-coordinate geometry to one V3+ and five Tl1+ atoms.
DOI: 10.17188/1729298
title: Materials Data on KAuF3 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: 10.17188/1729299
title: Materials Data on HoC3S3(O2F)9 by Materials Project

description: HoO9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two HoO9 clusters. In each HoO9 cluster, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.30 Å) and three longer (2.31 Å) Ho–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ho atom. In the second O site, O is bonded in a single-bond geometry to one Ho atom.
DOI: 10.17188/1729300
title: Materials Data on Gd6Mn23 by Materials Project

description: Gd6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Mn atoms. There are four shorter (2.92 Å) and eight longer (3.08 Å) Gd–Mn bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Gd and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.49–2.67 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.51 Å. In the third Mn site, Mn is bonded to four equivalent Gd and eight Mn atoms to form a mixture of corner and face-sharing MnGd4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.68 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Gd and ten Mn atoms. All Mn–Mn bond lengths are 2.90 Å.