cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682826
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to three equivalent Li and nine Mg atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with nine equivalent LiLi3Mg9 cuboctahedra, corners with nine equivalent MgLi6Mg6 cuboctahedra, edges with six equivalent LiLi3Mg9 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with five equivalent LiLi3Mg9 cuboctahedra, and faces with fifteen MgLi4Mg8 cuboctahedra. All Li–Li bond lengths are 3.16 Å. There are six shorter (3.08 Å) and three longer (3.16 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent LiLi3Mg9 cuboctahedra, edges with eighteen MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi3Mg9 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra.
DOI: 10.17188/1682827
title: Materials Data on Y2(MgZn)3 by Materials Project

description: Mg3Zn3Y2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to three equivalent Mg and five Zn atoms. All Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–2.99 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Zn atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.08 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and four Y atoms. There are three shorter (3.08 Å) and one longer (3.11 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to three equivalent Mg and five Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.89–3.05 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to one Mg and seven Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.96–3.11 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms.
DOI: 10.17188/1682828
title: Materials Data on LiCr2(PO4)3 by Materials Project

description: LiCr2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom.
DOI: 10.17188/1682829
title: Materials Data on SeO4 by Materials Project

description: SeO4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SeO4 clusters. Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.67 Å) and three longer (1.69 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1682830
title: Materials Data on PuAu3 by Materials Project

description: PuAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (3.00 Å) and six longer (3.47 Å) Pu–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Pu3+ and four equivalent Au1- atoms to form a mixture of distorted edge, face, and corner-sharing AuPu4Au4 tetrahedra. All Au–Au bond lengths are 3.00 Å. In the second Au1- site, Au1- is bonded in a 8-coordinate geometry to six equivalent Pu3+ and eight equivalent Au1- atoms.
DOI: 10.17188/1682831
title: Materials Data on ZnSiN2 by Materials Project

description: ZnSiN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zn2+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Zn–N bond distances ranging from 1.89–2.62 Å. Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Zn2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1682832
title: Materials Data on Li6MnNiP2(CO7)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: 10.17188/1682833
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: 10.17188/1682835
title: Materials Data on CsHSO2 by Materials Project

description: Cs2H2SO4S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs2H2SO4 framework. In the Cs2H2SO4 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent H1+ and six O2- atoms. There are two shorter (3.24 Å) and two longer (3.40 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.16–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.51 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S2+ atom.
DOI: 10.17188/1682836
title: Materials Data on Na2CaSi10(H3O10)2 by Materials Project

description: Na2CaSi10(H3O10)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to four H+0.67+ and four O2- atoms. All Na–H bond lengths are 2.05 Å. There are two shorter (2.51 Å) and two longer (2.74 Å) Na–O bond lengths. Ca2+ is bonded to two equivalent H+0.67+ and six O2- atoms to form distorted CaH2O6 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent SiO4 tetrahedra. Both Ca–H bond lengths are 2.11 Å. There are two shorter (2.61 Å) and four longer (2.91 Å) Ca–O bond lengths. There are three inequivalent Si+3.20+ sites. In the first Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaH2O6 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaH2O6 hexagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Ca2+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the third H+0.67+ site, H+0.67+ is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si+3.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Si+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si+3.20+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+3.20+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+3.20+ atoms.
DOI: 10.17188/1682837
title: Materials Data on ZrUO4 by Materials Project

description: UO2ZrO2 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.32 Å) and two longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.28 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr3U tetrahedra.
DOI: 10.17188/1682838
title: Materials Data on MgZn3O4 by Materials Project

description: MgZn3O4 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with ten ZnO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra and corners with eight ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Zn2+ atoms to form corner-sharing OMg2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra.
DOI: 10.17188/1682839
title: Materials Data on KP4N3O16 by Materials Project

description: (K(PO4)3)2(N2)3(PO4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional and consists of three ammonia molecules, one phosphoric acid molecule, and one K(PO4)3 framework. In the K(PO4)3 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.89 Å) and four longer (2.98 Å) K–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1682840
title: Materials Data on HoMnIn by Materials Project

description: HoMnIn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Mn and six equivalent In atoms to form a mixture of distorted edge and face-sharing HoMn6In6 cuboctahedra. All Ho–Mn bond lengths are 3.27 Å. All Ho–In bond lengths are 3.27 Å. Mn is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Mn–In bond lengths are 2.75 Å. In is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Mn atoms.
DOI: 10.17188/1682841
title: Materials Data on LuFeCuO4 by Materials Project

description: LuFeCuO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent FeO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, and edges with six equivalent LuO6 octahedra. There are three shorter (2.20 Å) and three longer (2.30 Å) Lu–O bond lengths. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Cu–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with nine OLu3Cu tetrahedra, corners with four OFe3Cu trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form distorted OLu3Fe tetrahedra that share corners with nine OLu3Cu tetrahedra, corners with four OFe3Cu trigonal pyramids, and edges with three equivalent OLu3Cu tetrahedra. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu2+ atom to form OFe3Cu trigonal pyramids that share corners with four OLu3Cu tetrahedra, corners with six equivalent OFe3Cu trigonal pyramids, and edges with three equivalent OFeCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Fe3+ and three equivalent Cu2+ atoms to form OFeCu3 trigonal pyramids that share corners with four OLu3Cu tetrahedra, corners with six equivalent OFeCu3 trigonal pyramids, and edges with three equivalent OFe3Cu trigonal pyramids.
DOI: 10.17188/1682842
title: Materials Data on Sc(FeSn)6 by Materials Project

description: Sc(FeSn)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ScFe12Sn8 hexagonal bipyramids. All Sc–Fe bond lengths are 3.47 Å. There are two shorter (2.97 Å) and six longer (3.11 Å) Sc–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.68–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Sc, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.97 Å.
DOI: 10.17188/1682843
title: Materials Data on GeBiPd6 by Materials Project

description: Pd6GeBi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, one Ge, and three equivalent Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. The Pd–Ge bond length is 2.49 Å. All Pd–Bi bond lengths are 2.90 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to ten Pd, three equivalent Ge, and one Bi atom. There are a spread of Pd–Pd bond distances ranging from 2.70–3.02 Å. All Pd–Ge bond lengths are 2.74 Å. The Pd–Bi bond length is 2.96 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.16 Å. Ge is bonded in a body-centered cubic geometry to eight Pd atoms. Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms.
DOI: 10.17188/1682844
title: Materials Data on CoCu2SnSe4 by Materials Project

description: Cu2CoSnSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Co–Se bond lengths are 2.40 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.65 Å. Se2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SeCoCu2Sn tetrahedra.
DOI: 10.17188/1682845
title: Materials Data on ErSiNi3 by Materials Project

description: ErNi3Si crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve Ni and four equivalent Si atoms. There are a spread of Er–Ni bond distances ranging from 2.83–3.22 Å. All Er–Si bond lengths are 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing NiEr4Si2Ni6 cuboctahedra. There are two shorter (2.43 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ni, and one Si atom. The Ni–Si bond length is 2.24 Å. Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ni atoms.