cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1198921
title: Materials Data on TbInAu by Materials Project

description: TbAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.11 Å) and one longer (3.14 Å) Tb–Au bond lengths. There are two shorter (3.30 Å) and four longer (3.42 Å) Tb–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Au–In bond lengths are 2.86 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Au–In bond lengths are 2.92 Å. In is bonded in a 4-coordinate geometry to six equivalent Tb and four Au atoms.
DOI: 10.17188/1198922
title: Materials Data on Ba2NdCu3O7 by Materials Project

description: NdBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Nd–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1198923
title: Materials Data on Sr6Li23 by Materials Project

description: Li23Sr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a distorted q6 geometry to nine Li and three equivalent Sr atoms. There are a spread of Li–Li bond distances ranging from 3.02–3.19 Å. All Li–Sr bond lengths are 3.73 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight equivalent Li atoms. All Li–Li bond lengths are 3.11 Å. In the third Li site, Li is bonded to eight Li and four equivalent Sr atoms to form a mixture of face and corner-sharing LiSr4Li8 cuboctahedra. All Li–Li bond lengths are 3.23 Å. All Li–Sr bond lengths are 3.75 Å. In the fourth Li site, Li is bonded in a 10-coordinate geometry to seven Li and three equivalent Sr atoms. All Li–Sr bond lengths are 3.60 Å. Sr is bonded in a 12-coordinate geometry to twelve Li and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.31 Å.
DOI: 10.17188/1198924
title: Materials Data on RbSr2Nb3O10 by Materials Project

description: RbSr2Nb3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.19 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.03 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 1.99 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Nb5+ atoms.
DOI: 10.17188/1198925
title: Materials Data on Mo6PbSe8 by Materials Project

description: PbMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.33+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.79 Å. Pb2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.95 Å) and six longer (3.25 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.33+ and one Pb2+ atom.
DOI: 10.17188/1198926
title: Materials Data on NbSiPd by Materials Project

description: NbPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.70–2.78 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are three shorter (2.44 Å) and one longer (2.52 Å) Pd–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1198927
title: Materials Data on DyInIr by Materials Project

description: DyIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.03 Å) and one longer (3.05 Å) Dy–Ir bond lengths. There are two shorter (3.22 Å) and four longer (3.33 Å) Dy–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Ir–In bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Ir–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy and four Ir atoms.
DOI: 10.17188/1198928
title: Materials Data on CeZrF7 by Materials Project

description: CeZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ce–F bond distances ranging from 2.28–2.49 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ce3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Ce3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ce3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ce3+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Ce3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Zr4+ atom.
DOI: 10.17188/1198929
title: Materials Data on TiInCu2 by Materials Project

description: TiCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Ti–Cu bond lengths are 2.71 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Cu–In bond lengths are 2.71 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1198930
title: Materials Data on Sr2LuIrO6 by Materials Project

description: Sr2LuIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.87 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Lu–O bond lengths are 2.17 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Lu3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ir5+ atom.
DOI: 10.17188/1198931
title: Materials Data on La3(GePd)4 by Materials Project

description: La3Pd4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Pd and six Ge atoms. There are a spread of La–Pd bond distances ranging from 3.33–3.41 Å. There are two shorter (3.28 Å) and four longer (3.30 Å) La–Ge bond lengths. In the second La site, La is bonded to four equivalent Pd and eight equivalent Ge atoms to form a mixture of face and edge-sharing LaGe8Pd4 cuboctahedra. All La–Pd bond lengths are 3.25 Å. All La–Ge bond lengths are 3.32 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.60 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six La, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pd atoms.
DOI: 10.17188/1198932
title: Materials Data on Ag3Sb by Materials Project

description: Ag3Sb crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to eight Ag1+ and four equivalent Sb3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.26 Å. All Ag–Sb bond lengths are 3.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to ten Ag1+ and two equivalent Sb3- atoms. There are four shorter (3.01 Å) and two longer (3.26 Å) Ag–Ag bond lengths. Both Ag–Sb bond lengths are 3.00 Å. In the third Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to six Ag1+ and four equivalent Sb3- atoms. There are two shorter (3.03 Å) and two longer (3.08 Å) Ag–Sb bond lengths. Sb3- is bonded to ten Ag1+ and two equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing SbAg10Sb2 cuboctahedra. Both Sb–Sb bond lengths are 3.26 Å.
DOI: 10.17188/1198933
title: Materials Data on MnInNi2 by Materials Project

description: Ni2MnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Mn–Ni bond lengths are 2.62 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent In atoms. All Ni–In bond lengths are 2.62 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1198934
title: Materials Data on Co5Ge7 by Materials Project

description: Co5Ge7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to five Ge atoms. There are one shorter (2.23 Å) and four longer (2.37 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.46–2.84 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a single-bond geometry to one Co and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.95 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Co and six Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.51–2.93 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Co and five Ge atoms. Both Ge–Ge bond lengths are 2.72 Å.
DOI: 10.17188/1198935
title: Materials Data on HfPbO3 by Materials Project

description: PbHfO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Hf–O bond distances ranging from 2.05–2.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms.
DOI: 10.17188/1198936
title: Materials Data on Ca2Sn by Materials Project

description: Ca2Sn is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Sn atoms to form a mixture of corner and edge-sharing CaSn4 tetrahedra. There are three shorter (3.16 Å) and one longer (3.26 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.35–3.69 Å. Sn is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1198937
title: Materials Data on InCuS2 by Materials Project

description: CuInS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra.
DOI: 10.17188/1198938
title: Materials Data on Sb8(PbS5)3 by Materials Project

description: Sb8(PbS5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.43 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.48 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.10 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–3.23 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.14 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form distorted edge-sharing SSb4Pb square pyramids. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Pb2+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two Sb3+ atoms.
DOI: 10.17188/1198939
title: Materials Data on BaFe2S3 by Materials Project

description: BaFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.64 Å. Fe2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1198940
title: Materials Data on CeCuSi by Materials Project

description: CeCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ce–Si bond lengths are 3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Ce3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1198941
title: Materials Data on EuSn2Ir by Materials Project

description: EuIrSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to three equivalent Ir and ten equivalent Sn atoms. There are one shorter (3.13 Å) and two longer (3.34 Å) Eu–Ir bond lengths. There are four shorter (3.31 Å) and six longer (3.60 Å) Eu–Sn bond lengths. Ir is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent Sn atoms. There are two shorter (2.77 Å) and four longer (2.78 Å) Ir–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to five equivalent Eu and three equivalent Ir atoms.
DOI: 10.17188/1198942
title: Materials Data on Ta11(NiSe4)2 by Materials Project

description: Ta11Ni2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.56 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.82 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.56 Å. There are one shorter (2.68 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.84 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.50 Å. There are one shorter (2.62 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Ni and two equivalent Se atoms. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–Se bond lengths are 2.73 Å. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1198943
title: Materials Data on Co9Se8 by Materials Project

description: Co9Se8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co+1.78+ sites. In the first Co+1.78+ site, Co+1.78+ is bonded to six equivalent Se2- atoms to form corner-sharing CoSe6 octahedra. All Co–Se bond lengths are 2.44 Å. In the second Co+1.78+ site, Co+1.78+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with three equivalent CoSe6 octahedra, corners with six equivalent CoSe4 tetrahedra, and edges with three equivalent CoSe4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.27 Å) and three longer (2.32 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four equivalent Co+1.78+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+1.78+ atoms.