cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197109
title: Materials Data on Pu5Ir4 by Materials Project

description: Pu5Ir4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.63–3.20 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.67–2.91 Å. In the third Pu site, Pu is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.77–3.23 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to eight Pu and one Ir atom. The Ir–Ir bond length is 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to eight Pu and one Ir atom. In the third Ir site, Ir is bonded in a 5-coordinate geometry to eight Pu and one Ir atom. The Ir–Ir bond length is 2.91 Å.
DOI: 10.17188/1197110
title: Materials Data on Ca3(InNi2)4 by Materials Project

description: Ca3Ni8In4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to eight Ni and six In atoms. There are a spread of Ca–Ni bond distances ranging from 3.14–3.49 Å. There are a spread of Ca–In bond distances ranging from 3.20–3.34 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ni and three equivalent In atoms to form NiIn3Ni9 cuboctahedra that share corners with three equivalent NiCa4In4Ni4 cuboctahedra and faces with fourteen NiIn3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.53 Å. All Ni–In bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six equivalent Ca and four In atoms. There are three shorter (2.55 Å) and one longer (2.67 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded to two equivalent Ca, seven Ni, and three equivalent In atoms to form distorted NiCa2In3Ni7 cuboctahedra that share corners with nine NiCa2In3Ni7 cuboctahedra and faces with fourteen NiIn3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.64 Å. There are one shorter (2.65 Å) and two longer (2.67 Å) Ni–In bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Ca, four Ni, and four In atoms to form a mixture of distorted face and corner-sharing NiCa4In4Ni4 cuboctahedra. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Ca and four Ni atoms. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Ca and eight Ni atoms.
DOI: 10.17188/1197111
title: Materials Data on SnSe by Materials Project

description: SnSe crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SnSe sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded to five equivalent Se2- atoms to form a mixture of corner and edge-sharing SnSe5 square pyramids. There are one shorter (2.74 Å) and four longer (3.04 Å) Sn–Se bond lengths. Se2- is bonded to five equivalent Sn2+ atoms to form a mixture of corner and edge-sharing SeSn5 square pyramids.
DOI: 10.17188/1197112
title: Materials Data on Nb5Ge4 by Materials Project

description: Nb5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.57–2.78 Å. In the third Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Nb–Ge bond distances ranging from 2.58–2.79 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Ge atom.
DOI: 10.17188/1197113
title: Materials Data on In2(Ni7P2)3 by Materials Project

description: Ni21In2P6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one In and three equivalent P atoms to form a mixture of distorted edge and corner-sharing NiInP3 tetrahedra. The Ni–In bond length is 2.58 Å. All Ni–P bond lengths are 2.26 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent P atoms. The Ni–Ni bond length is 2.73 Å. Both Ni–P bond lengths are 2.16 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent P atoms. All Ni–P bond lengths are 2.91 Å. In is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. P is bonded in a 8-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1197114
title: Materials Data on Ce5Cu19P12 by Materials Project

description: Ce5Cu19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two equivalent CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are two shorter (2.93 Å) and four longer (3.00 Å) Ce–P bond lengths. In the second Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.91 Å. There are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.36–2.49 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.45 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a distorted single-bond geometry to five P3- atoms. There are one shorter (2.33 Å) and four longer (2.80 Å) Cu–P bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two equivalent CeP6 pentagonal pyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Cu–P bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.22 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu+1.11+ atoms.
DOI: 10.17188/1197115
title: Materials Data on Ba4UCr2S9 by Materials Project

description: Ba4UCr2S9 crystallizes in the trigonal P321 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 S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.34 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six S2- atoms to form distorted US6 pentagonal pyramids that share faces with two CrS6 octahedra. There are three shorter (2.67 Å) and three longer (2.72 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded to six equivalent S2- atoms to form distorted US6 pentagonal pyramids that share faces with two equivalent CrS6 octahedra. All U–S bond lengths are 2.69 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a faceface with one CrS6 octahedra and a faceface with one US6 pentagonal pyramid. All Cr–S bond lengths are 2.46 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a faceface with one CrS6 octahedra and a faceface with one US6 pentagonal pyramid. There are three shorter (2.41 Å) and three longer (2.45 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a faceface with one CrS6 octahedra and a faceface with one US6 pentagonal pyramid. There are three shorter (2.42 Å) and three longer (2.46 Å) Cr–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one U4+, and one Cr3+ atom. In the second S2- site, S2- is bonded to four Ba2+, one U4+, and one Cr3+ atom to form distorted SBa4UCr octahedra that share corners with eight SBa4UCr octahedra, an edgeedge with one SBa4Cr2 octahedra, and faces with five SBa4UCr octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one U4+, and one Cr3+ atom. In the fourth S2- site, S2- is bonded to four Ba2+ and two Cr3+ atoms to form distorted SBa4Cr2 octahedra that share corners with seven SBa4UCr octahedra, edges with two SBa4Cr2 octahedra, and faces with four SBa4UCr octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the fifth S2- site, S2- is bonded to four Ba2+ and two equivalent Cr3+ atoms to form distorted SBa4Cr2 octahedra that share corners with eight SBa4UCr octahedra, edges with two equivalent SBa4Cr2 octahedra, and faces with two equivalent SBa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 26–56°.
DOI: 10.17188/1197116
title: Materials Data on Fe7S8 by Materials Project

description: Fe7S8 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.39 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.43 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.45 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–S bond distances ranging from 2.18–2.60 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.28–2.46 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.80 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.20–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded to five Fe+2.29+ atoms to form a mixture of distorted edge and corner-sharing SFe5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded to five Fe+2.29+ atoms to form a mixture of distorted edge and corner-sharing SFe5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to six Fe+2.29+ atoms.
DOI: 10.17188/1197117
title: Materials Data on CeGe3Pd5 by Materials Project

description: CePd5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eleven Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.57 Å. There are a spread of Ce–Ge bond distances ranging from 3.16–3.20 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, five Pd, and four Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–2.85 Å. There are a spread of Pd–Ge bond distances ranging from 2.50–2.58 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.66 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to one Ce, one Pd, and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.79 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Ce, two equivalent Pd, and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.49–2.66 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Ce and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.45–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms.
DOI: 10.17188/1197118
title: Materials Data on La5Pb4 by Materials Project

description: La5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing LaPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of La–Pb bond distances ranging from 3.26–3.47 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of La–Pb bond distances ranging from 3.36–4.10 Å. In the third La site, La is bonded to six Pb atoms to form a mixture of corner and face-sharing LaPb6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of La–Pb bond distances ranging from 3.33–3.50 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight La and one Pb atom. The Pb–Pb bond length is 3.21 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight La and one Pb atom. In the third Pb site, Pb is bonded in a 7-coordinate geometry to eight La atoms.
DOI: 10.17188/1197119
title: Materials Data on Ce5Sn4 by Materials Project

description: Ce5Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.17–3.36 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.22–3.69 Å. In the third Ce site, Ce is bonded to six Sn atoms to form distorted corner-sharing CeSn6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ce–Sn bond distances ranging from 3.21–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom.
DOI: 10.17188/1197120
title: Materials Data on Ce(Ni2B)6 by Materials Project

description: Ce(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ce–B bond distances ranging from 3.02–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.01–2.10 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.21 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1197121
title: Materials Data on BaLa2In2O7 by Materials Project

description: BaLa2In2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.25 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of In–O bond distances ranging from 2.14–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one In3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent In3+ atoms to form distorted OBa2La2In2 octahedra that share corners with four equivalent OLa2In2 trigonal pyramids and an edgeedge with one OBa2La2In2 octahedra. In the fourth O2- site, O2- is bonded to two equivalent La3+ and two equivalent In3+ atoms to form distorted corner-sharing OLa2In2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–71°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent In3+ atoms.
DOI: 10.17188/1197122
title: Materials Data on ErTl by Materials Project

description: ErTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.27 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1197123
title: Materials Data on Li2Pt by Materials Project

description: Li2Pt crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 9-coordinate geometry to three equivalent Li1+ and six equivalent Pt2- atoms. All Li–Li bond lengths are 2.40 Å. All Li–Pt bond lengths are 2.76 Å. Pt2- is bonded to twelve equivalent Li1+ atoms to form a mixture of distorted edge and face-sharing PtLi12 cuboctahedra.
DOI: 10.17188/1197124
title: Materials Data on UFe5Sn by Materials Project

description: UFe5Sn is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to fifteen Fe and four equivalent Sn atoms. There are a spread of U–Fe bond distances ranging from 2.61–3.32 Å. There are a spread of U–Sn bond distances ranging from 3.25–3.32 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to three equivalent U, five Fe, and three equivalent Sn atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. There are one shorter (2.61 Å) and two longer (2.86 Å) Fe–Sn bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent U, six Fe, and one Sn atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. The Fe–Sn bond length is 2.74 Å. In the third Fe site, Fe is bonded to three equivalent U, seven Fe, and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing FeU3Fe7Sn2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.46 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Fe–Sn bond lengths. In the fourth Fe site, Fe is bonded to three equivalent U, seven Fe, and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing FeU3Fe7Sn2 cuboctahedra. Both Fe–Sn bond lengths are 2.66 Å. Sn is bonded in a 1-coordinate geometry to four equivalent U and ten Fe atoms.