cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262152
title: Materials Data on RbFeCl4 by Materials Project

description: RbFeCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.43–3.99 Å. Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.20 Å) and two longer (2.22 Å) Fe–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to one Rb1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Fe3+ atom.
DOI: 10.17188/1262153
title: Materials Data on UH3 by Materials Project

description: UH3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to twelve equivalent H1- atoms to form face-sharing UH12 cuboctahedra. All U–H bond lengths are 2.26 Å. In the second U3+ site, U3+ is bonded to twelve equivalent H1- atoms to form a mixture of edge and face-sharing UH12 cuboctahedra. There are four shorter (2.30 Å) and eight longer (2.33 Å) U–H bond lengths. H1- is bonded to four U3+ atoms to form a mixture of edge, corner, and face-sharing HU4 tetrahedra.
DOI: 10.17188/1262154
title: Materials Data on Fe2Mo3O8 by Materials Project

description: Fe2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There is one shorter (1.93 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.98 Å) and three longer (2.24 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Mo+3.33+ and one Fe3+ atom.
DOI: 10.5281/zenodo.3754800
title: IODP Expedition 362 Magnetic remanence (spinner)

description: Magnetic remanence was measured on discrete samples by an Agico JR-6A spinner magnetometer, first as natural remanent magnetization (NRM) and then after demagnetization or remagnetization steps were performed on the samples (e.g., alternating field [AF] demagnetization, thermal demagnetization [TD], or isothermal remanent magnetization [IRM]).
DOI: 10.17188/1262157
title: Materials Data on USiNi by Materials Project

description: UNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded to two equivalent U3+ and five equivalent Si4- atoms to form distorted UU2Si5 pentagonal bipyramids that share corners with eight equivalent UU2Si5 pentagonal bipyramids, corners with eight equivalent NiSi4 tetrahedra, edges with four equivalent UU2Si5 pentagonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and faces with two equivalent UU2Si5 pentagonal bipyramids. Both U–U bond lengths are 2.61 Å. There are one shorter (2.85 Å) and four longer (2.89 Å) U–Si bond lengths. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent UU2Si5 pentagonal bipyramids, corners with eight equivalent NiSi4 tetrahedra, edges with six equivalent UU2Si5 pentagonal bipyramids, and edges with two equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.35–2.49 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent U3+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1262158
title: Materials Data on Ba(GaPt)2 by Materials Project

description: Ba(PtGa)2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to eight Pt and nine Ga atoms. There are a spread of Ba–Pt bond distances ranging from 3.32–4.01 Å. There are a spread of Ba–Ga bond distances ranging from 3.44–3.89 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ba and four Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.47–2.56 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four equivalent Ba and four Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.49–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Ba and four Pt atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to five equivalent Ba and four Pt atoms.
DOI: 10.17188/1262160
title: Materials Data on RbCeH2S2O9 by Materials Project

description: RbCeH2S2O9 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 2.93–3.28 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.77 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ce3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Ce3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ce3+, and one S6+ atom.
DOI: 10.5281/zenodo.3754959
title: IODP Expedition 362 Magnetic susceptibility (whole round)

description: Magnetic susceptibility was measured on whole-round sections (and rarely section halves) on the Whole-Round Multisensor Logger (WRMSL) and/or Special Task Multisensor Logger (STMSL) using a Bartington MS2 meter and a 90 mm or 80 mm MS2C loop. As volume of the sample is not controlled for this experiment, susceptibility units are recorded in instrument units and are not volume-corrected.
DOI: 10.17188/1262162
title: Materials Data on NdCu(WO4)2 by Materials Project

description: NdCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Nd–O bond distances ranging from 2.39–2.41 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.73 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent W6+ atoms.
DOI: 10.5281/zenodo.3754958
title: IODP Expedition 362 Magnetic susceptibility (whole round)

description: Magnetic susceptibility was measured on whole-round sections (and rarely section halves) on the Whole-Round Multisensor Logger (WRMSL) and/or Special Task Multisensor Logger (STMSL) using a Bartington MS2 meter and a 90 mm or 80 mm MS2C loop. As volume of the sample is not controlled for this experiment, susceptibility units are recorded in instrument units and are not volume-corrected.
DOI: 10.17188/1262163
title: Materials Data on Rb(OsO3)2 by Materials Project

description: RbOs2O6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form RbO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Rb–O bond lengths are 3.18 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent RbO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Os+5.50+ atoms.
DOI: 10.17188/1262200
title: Materials Data on Rb3ZnBr5 by Materials Project

description: Rb3ZnBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.48–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.42–3.82 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.43 Å) and one longer (2.46 Å) Zn–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Rb1+ atoms to form distorted face-sharing BrRb6 octahedra. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to five Rb1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to five Rb1+ and one Zn2+ atom.
DOI: 10.17188/1262201
title: Materials Data on Sc5As3 by Materials Project

description: Sc5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Sc–As bond distances ranging from 2.66–3.18 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to six As atoms. There are a spread of Sc–As bond distances ranging from 2.66–3.33 Å. In the third Sc site, Sc is bonded to five As atoms to form distorted edge-sharing ScAs5 square pyramids. There are two shorter (2.81 Å) and three longer (2.82 Å) Sc–As bond lengths. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Sc–As bond distances ranging from 2.65–2.94 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to eight Sc atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1262202
title: Materials Data on CeSiOs by Materials Project

description: CeOsSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.11 Å) and one longer (3.35 Å) Ce–Si bond lengths. Os1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing OsSi4 tetrahedra. All Os–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ce3+ and four equivalent Os1+ atoms.
DOI: 10.17188/1262203
title: Materials Data on YCo5P3 by Materials Project

description: YCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six P3- atoms to form distorted YP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent YP6 pentagonal pyramids. There are a spread of Y–P bond distances ranging from 2.79–2.86 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.58 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent YP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) Co–P bond lengths. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent YP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.34 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent YP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.27–2.30 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent YP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one YP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.23 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1262205
title: Materials Data on Cs4Sn2Te7 by Materials Project

description: Cs4Sn2Te7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te+1.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te+1.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.95–4.26 Å. Sn2+ is bonded to four Te+1.14- atoms to form corner-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.73–2.87 Å. There are four inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded to five Cs1+ and one Sn2+ atom to form a mixture of edge and corner-sharing TeCs5Sn octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to five Cs1+ and one Sn2+ atom. In the third Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Sn2+, and one Te+1.14- atom. The Te–Te bond length is 2.76 Å. In the fourth Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1262206
title: Materials Data on CsMnAs by Materials Project

description: CsMnAs crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CsMnAs sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All Cs–As bond lengths are 3.69 Å. Mn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing MnAs4 tetrahedra. All Mn–As bond lengths are 2.49 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1262208
title: Materials Data on USb2Ru by Materials Project

description: URuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.13 Å) and four longer (3.33 Å) U–Sb bond lengths. Ru2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing RuSb4 tetrahedra. All Ru–Sb bond lengths are 2.74 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1262209
title: Materials Data on BaPuO3 by Materials Project

description: BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. Pu4+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Pu–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms.
DOI: 10.17188/1262211
title: Materials Data on Cs4Cu3F10 by Materials Project

description: Cs4Cu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.13 Å) and one longer (2.52 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to three F1- atoms. There are a spread of Cs–F bond distances ranging from 1.94–2.99 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 2.04–2.17 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.50 Å) and two longer (1.83 Å) Cu–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cu2+, and one F1- atom. The F–F bond length is 1.80 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Cu2+, and two equivalent F1- atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1262212
title: Materials Data on Cs2MnS2 by Materials Project

description: Cs2MnS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.71 Å. Mn2+ is bonded to four equivalent S2- atoms to form edge-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.46 Å. S2- is bonded in a 2-coordinate geometry to five equivalent Cs1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1262213
title: Materials Data on Cu(BiO2)2 by Materials Project

description: CuBi2O4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Bi3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.69 Å. O2- is bonded in a 4-coordinate geometry to one Cu2+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1262216
title: Materials Data on Gd3Sb5O12 by Materials Project

description: Gd3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.65 Å) Gd–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.23 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Sb3+ atoms.