cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750504
title: Materials Data on Sr2CoClO3 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: 10.17188/1750505
title: Materials Data on MgCr(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: 10.17188/1750507
title: Materials Data on Er2MgOs by Materials Project

description: MgEr2Os is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Er and six equivalent Os atoms. All Mg–Er bond lengths are 3.04 Å. All Mg–Os bond lengths are 3.51 Å. Er is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Os atoms. All Er–Os bond lengths are 3.04 Å. Os is bonded in a body-centered cubic geometry to six equivalent Mg and eight equivalent Er atoms.
DOI: 10.17188/1750508
title: Materials Data on Sn2SeS2 by Materials Project

description: Sn2SeS2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sn2SeS2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to two equivalent Se2- and four S2- atoms to form edge-sharing SnSe2S4 octahedra. Both Sn–Se bond lengths are 2.72 Å. There are one shorter (2.55 Å) and three longer (2.64 Å) Sn–S bond lengths. In the second Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to one Se2- and two equivalent S2- atoms. The Sn–Se bond length is 2.88 Å. Both Sn–S bond lengths are 2.68 Å. Se2- is bonded in a 3-coordinate geometry to three Sn3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sn3+ atoms.
DOI: 10.17188/1750510
title: Materials Data on SmFeCo by Materials Project

description: FeCoSm is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Co atoms. There are two shorter (3.00 Å) and four longer (3.13 Å) Sm–Fe bond lengths. There are two shorter (3.02 Å) and four longer (3.05 Å) Sm–Co bond lengths. Fe is bonded to six equivalent Sm, two equivalent Fe, and four equivalent Co atoms to form FeSm6Fe2Co4 cuboctahedra that share corners with eight equivalent CoSm6Fe4Co2 cuboctahedra, corners with ten equivalent FeSm6Fe2Co4 cuboctahedra, edges with six equivalent FeSm6Fe2Co4 cuboctahedra, faces with six equivalent FeSm6Fe2Co4 cuboctahedra, and faces with twelve equivalent CoSm6Fe4Co2 cuboctahedra. Both Fe–Fe bond lengths are 2.58 Å. All Fe–Co bond lengths are 2.60 Å. Co is bonded to six equivalent Sm, four equivalent Fe, and two equivalent Co atoms to form CoSm6Fe4Co2 cuboctahedra that share corners with eight equivalent FeSm6Fe2Co4 cuboctahedra, corners with ten equivalent CoSm6Fe4Co2 cuboctahedra, edges with six equivalent CoSm6Fe4Co2 cuboctahedra, faces with six equivalent CoSm6Fe4Co2 cuboctahedra, and faces with twelve equivalent FeSm6Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.70 Å.
DOI: 10.17188/1750511
title: Materials Data on Eu2AgPd by Materials Project

description: Eu2PdAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ag atoms. All Eu–Pd bond lengths are 3.21 Å. All Eu–Ag bond lengths are 3.21 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1750512
title: Materials Data on Ce2MgS4 by Materials Project

description: MgCe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four CeS6 octahedra, edges with four CeS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are one shorter (2.51 Å) and four longer (2.65 Å) Mg–S bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with three equivalent CeS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six CeS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ce–S bond distances ranging from 2.77–2.89 Å. In the second Ce3+ site, Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with three equivalent CeS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four CeS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ce–S bond distances ranging from 2.74–2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SCe2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Ce3+ atoms to form SCe3Mg2 square pyramids that share corners with two equivalent SCe2Mg3 square pyramids and edges with five SCe3Mg2 square pyramids.
DOI: 10.17188/1750513
title: Materials Data on Y3P by Materials Project

description: PY3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent P atoms to form distorted YY8P4 cuboctahedra that share corners with twelve equivalent YY8P4 cuboctahedra, edges with eight equivalent YY8P4 cuboctahedra, edges with eight equivalent PY12 cuboctahedra, faces with four equivalent PY12 cuboctahedra, and faces with ten equivalent YY8P4 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.39 Å) Y–Y bond lengths. All Y–P bond lengths are 3.39 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent P atoms. All Y–P bond lengths are 3.13 Å. P is bonded to twelve Y atoms to form PY12 cuboctahedra that share corners with four equivalent PY12 cuboctahedra, edges with eight equivalent PY12 cuboctahedra, edges with sixteen equivalent YY8P4 cuboctahedra, faces with four equivalent PY12 cuboctahedra, and faces with eight equivalent YY8P4 cuboctahedra.
DOI: 10.17188/1750514
title: Materials Data on KCa4Si8H16O28F by Materials Project

description: (KCa4Si8(H4O7)4)2F2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrofluoric acid molecules and one KCa4Si8(H4O7)4 framework. In the KCa4Si8(H4O7)4 framework, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.71 Å. Ca2+ is bonded in a 2-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Ca–H bond lengths are 2.42 Å. There are two shorter (2.19 Å) and two longer (2.60 Å) Ca–O bond lengths. Si4+ is bonded to five O2- atoms to form distorted corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.92 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. The H–H bond length is 0.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1750516
title: Materials Data on GdIn2Cl5 by Materials Project

description: GdIn2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven Cl1- atoms to form edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.70–2.79 Å. In1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.18–3.26 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Gd3+ and two equivalent In1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Gd3+ and four equivalent In1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Gd3+ and four equivalent In1+ atoms.
DOI: 10.17188/1750518
title: Materials Data on BIrO3 by Materials Project

description: IrBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir3+ is bonded to twelve equivalent O2- atoms to form IrO12 cuboctahedra that share corners with twelve equivalent IrO12 cuboctahedra, faces with six equivalent IrO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ir–O bond lengths are 2.42 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent IrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.71 Å. O2- is bonded in a distorted linear geometry to four equivalent Ir3+ and two equivalent B3+ atoms.
DOI: 10.17188/1750519
title: Materials Data on CsMg6Ga by Materials Project

description: CsMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ga atoms. There are a spread of Cs–Mg bond distances ranging from 4.06–4.30 Å. Both Cs–Ga bond lengths are 4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, four Mg, and one Ga atom. There are two shorter (3.05 Å) and two longer (3.06 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 2.80 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, two Mg, and two equivalent Ga atoms. There are one shorter (3.17 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 2.94 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Mg–Mg bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Ga is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1750521
title: Materials Data on Mn6O5F7 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: 10.17188/1750522
title: Materials Data on Nb4Te3N2 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: 10.17188/1750523
title: Materials Data on La2AgOs by Materials Project

description: La2OsAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2OsAg ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Os and one Ag atom. The La–Os bond length is 2.40 Å. The La–Ag bond length is 3.07 Å. Os is bonded in a linear geometry to two equivalent La atoms. Ag is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1750525
title: Materials Data on Er2Si5Rh3 by Materials Project

description: Er2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Er–Rh bond distances ranging from 3.07–3.40 Å. There are a spread of Er–Si bond distances ranging from 2.96–3.20 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Er and six Si atoms. There are four shorter (2.44 Å) and two longer (2.58 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Er and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.34–2.42 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to four equivalent Er, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, three Rh, and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Rh atoms.
DOI: 10.17188/1750526
title: Materials Data on TbAl3(BO3)4 by Materials Project

description: TbAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tb–O bond lengths are 2.35 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1750527
title: Materials Data on Li5Mn6O12 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: 10.17188/1750528
title: Materials Data on Sr3NbN3 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: 10.17188/1750529
title: Materials Data on Mn4CdO5 by Materials Project

description: Mn4CdO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 2.23–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with five MnO6 octahedra, and edges with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.29 Å) and two longer (2.40 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mn2+ and one Cd2+ atom to form a mixture of corner and edge-sharing OMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Cd2+ atoms to form OMn2Cd4 octahedra that share corners with six OMn2Cd4 octahedra and edges with twelve OMn5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing OMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1750531
title: Materials Data on Sc2CO by Materials Project

description: Sc2CO is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to three equivalent C4- and three equivalent O2- atoms to form a mixture of corner and edge-sharing ScC3O3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–C bond lengths are 2.27 Å. All Sc–O bond lengths are 2.33 Å. C4- is bonded to six equivalent Sc3+ atoms to form CSc6 octahedra that share corners with six equivalent OSc6 octahedra, edges with six equivalent CSc6 octahedra, and edges with six equivalent OSc6 octahedra. The corner-sharing octahedral tilt angles are 2°. O2- is bonded to six equivalent Sc3+ atoms to form OSc6 octahedra that share corners with six equivalent CSc6 octahedra, edges with six equivalent CSc6 octahedra, and edges with six equivalent OSc6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1750532
title: Materials Data on TmOs3 by Materials Project

description: TmOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded to twelve equivalent Os1- atoms to form a mixture of corner and face-sharing TmOs12 cuboctahedra. There are six shorter (2.87 Å) and six longer (2.89 Å) Tm–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Tm3+ atoms.
DOI: 10.17188/1750533
title: Materials Data on Pb2NCl5 by Materials Project

description: Pb2NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.93–3.23 Å. In the second Pb4+ site, Pb4+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.77–3.09 Å. N3- is bonded in a 9-coordinate geometry to eight Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.25–3.63 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Pb4+ and two equivalent N3- atoms. In the second Cl1- site, Cl1- is bonded to four Pb4+ atoms to form a mixture of distorted edge and corner-sharing ClPb4 trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb4+ and two equivalent N3- atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Pb4+ and two equivalent N3- atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb4+ and two equivalent N3- atoms.
DOI: 10.17188/1750534
title: Materials Data on SrCa7Mn7CrO24 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: 10.17188/1750535
title: Materials Data on LiSmS2 by Materials Project

description: LiSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–S bond lengths are 2.77 Å. Sm3+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.80 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of corner and edge-sharing SLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750536
title: Materials Data on CePrFe4 by Materials Project

description: PrCeFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Fe atoms. All Pr–Ce bond lengths are 3.20 Å. All Pr–Fe bond lengths are 3.07 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Fe atoms. All Ce–Fe bond lengths are 3.07 Å. Fe is bonded to three equivalent Pr, three equivalent Ce, and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeCe3Pr3Fe6 cuboctahedra. There are three shorter (2.61 Å) and three longer (2.63 Å) Fe–Fe bond lengths.
DOI: 10.17188/1750537
title: Materials Data on GdZrSb by Materials Project

description: GdZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are four shorter (3.14 Å) and one longer (3.25 Å) Gd–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Zr atoms.