cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651937
title: Materials Data on Mn3NiO8 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: 10.17188/1651938
title: Materials Data on Ca(MnN)4 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: 10.17188/1651939
title: Materials Data on ErAlB4 by Materials Project

description: ErAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.62–2.74 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.28–2.37 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.75 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.88 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Al3+, and three B+1.50- atoms.
DOI: 10.17188/1651940
title: Materials Data on AlInN2 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: 10.17188/1651941
title: Materials Data on Zn(SnO2)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: 10.17188/1651942
title: Materials Data on LaGa3Cu by Materials Project

description: LaCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All La–Cu bond lengths are 3.41 Å. There are eight shorter (3.27 Å) and four longer (3.41 Å) La–Ga bond lengths. Cu is bonded to four equivalent La and eight Ga atoms to form distorted CuLa4Ga8 cuboctahedra that share corners with four equivalent GaLa4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga4Cu4 cuboctahedra, faces with four equivalent CuLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Cu4 cuboctahedra. There are four shorter (2.55 Å) and four longer (3.02 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Cu, and three Ga atoms. There are one shorter (2.53 Å) and two longer (2.55 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent La, four equivalent Cu, and four equivalent Ga atoms to form GaLa4Ga4Cu4 cuboctahedra that share corners with four equivalent CuLa4Ga8 cuboctahedra, corners with twelve equivalent GaLa4Ga4Cu4 cuboctahedra, edges with two equivalent CuLa4Ga8 cuboctahedra, faces with four equivalent CuLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1651943
title: Materials Data on Ti2MnPt by Materials Project

description: Ti2MnPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MnPt ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mn and one Pt atom. The Ti–Mn bond length is 2.15 Å. The Ti–Pt bond length is 2.40 Å. Mn is bonded in a linear geometry to two equivalent Ti atoms. Pt is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1651944
title: Materials Data on K2Ce(PO4)2 by Materials Project

description: K2Ce(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.26 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ce4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ce4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ce4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ce4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ce4+, and one P5+ atom.
DOI: 10.17188/1651945
title: Materials Data on Eu3Rh by Materials Project

description: Eu3Rh is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 2-coordinate geometry to three equivalent Rh atoms. There are a spread of Eu–Rh bond distances ranging from 2.95–3.50 Å. In the second Eu site, Eu is bonded in a bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.92 Å) and one longer (2.97 Å) Eu–Rh bond lengths. Rh is bonded in a 6-coordinate geometry to eight Eu atoms.
DOI: 10.17188/1651946
title: Materials Data on Y5Sb3 by Materials Project

description: Y5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Y–Sb bond lengths are 3.21 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Y–Sb bond distances ranging from 3.07–3.39 Å. Sb is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1651948
title: Materials Data on ZrSiRu2 by Materials Project

description: ZrRu2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrRu2Si ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.26 Å. Ru is bonded in a linear geometry to one Zr and one Si atom. The Ru–Si bond length is 2.27 Å. Si is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1651949
title: Materials Data on Ba(NiN)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: 10.17188/1651950
title: Materials Data on HoMoO5 by Materials Project

description: HoMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.46 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ho and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ho and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ho and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Ho and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ho and one Mo atom.
DOI: 10.17188/1651951
title: Materials Data on BaCr2O7 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: 10.17188/1651953
title: Materials Data on K(CrS2)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: 10.17188/1651954
title: Materials Data on Fe3CuAs2 by Materials Project

description: Fe3CuAs2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to two equivalent Fe, two equivalent Cu, and five equivalent As atoms. Both Fe–Fe bond lengths are 2.64 Å. Both Fe–Cu bond lengths are 2.64 Å. There are one shorter (2.38 Å) and four longer (2.59 Å) Fe–As bond lengths. In the second Fe site, Fe is bonded to four equivalent Fe, four equivalent Cu, and four equivalent As atoms to form distorted FeFe4Cu4As4 cuboctahedra that share corners with four equivalent FeFe4Cu4As4 cuboctahedra, faces with four equivalent FeFe4Cu4As4 cuboctahedra, and faces with four equivalent CuFe8As4 cuboctahedra. All Fe–Cu bond lengths are 2.58 Å. All Fe–As bond lengths are 2.49 Å. Cu is bonded to eight Fe and four equivalent As atoms to form CuFe8As4 cuboctahedra that share corners with four equivalent CuFe8As4 cuboctahedra, faces with four equivalent FeFe4Cu4As4 cuboctahedra, and faces with four equivalent CuFe8As4 cuboctahedra. All Cu–As bond lengths are 2.49 Å. As is bonded in a 9-coordinate geometry to seven Fe and two equivalent Cu atoms.
DOI: 10.17188/1651955
title: Materials Data on P3(PbO3)4 by Materials Project

description: Pb4(PO4)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pb+2.50+ is bonded to six equivalent O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with three equivalent PbO6 pentagonal pyramids. There are three shorter (2.42 Å) and three longer (2.69 Å) Pb–O bond lengths. P+4.67+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent PbO6 pentagonal pyramids. All P–O bond lengths are 1.56 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one P+4.67+ atom.
DOI: 10.17188/1651956
title: Materials Data on KCrF4 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: 10.17188/1651957
title: Materials Data on Li7Ni5O12 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: 10.17188/1651958
title: Materials Data on Li2CaN2 by Materials Project

description: Li2CaN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are one shorter (2.08 Å) and three longer (2.14 Å) Li–N bond lengths. Ca2+ is bonded to six equivalent N2- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ca–N bond lengths are 2.49 Å. N2- is bonded to four equivalent Li1+ and three equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ca3 pentagonal bipyramids.
DOI: 10.17188/1651960
title: Materials Data on LiMgHg2 by Materials Project

description: LiMgHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 2.97 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Mg–Hg bond lengths are 2.97 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1651961
title: Materials Data on Ba4TiSi12(SnO12)3 by Materials Project

description: Ba4TiSi12(SnO12)3 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.79 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. All Sn–O bond lengths are 2.07 Å. In the second Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.06 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sn4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sn4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sn4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1651962
title: Materials Data on CaTl4(NiO3)4 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: 10.17188/1651963
title: Materials Data on Sb2H18C3(IN)9 by Materials Project

description: (CN3H6)3Sb2I9 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve guanidinium molecules and four Sb2I9 clusters. In each Sb2I9 cluster, Sb3+ is bonded to six I1- atoms to form face-sharing SbI6 octahedra. There are a spread of Sb–I bond distances ranging from 2.88–3.30 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1651964
title: Materials Data on Ti4(SiO8)3 by Materials Project

description: Ti4Si3O16(O2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti4Si3O16 framework. In the Ti4Si3O16 framework, there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 pentagonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There is three shorter (1.84 Å) and three longer (2.11 Å) Ti–O bond length. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. All Si–O bond lengths are 1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms.
DOI: 10.17188/1651965
title: Materials Data on MnBi2(IO)8 by Materials Project

description: Mn(O4I)2(Bi)2(I)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydriodic acid molecules, and two Mn(O4I)2 clusters. In each Mn(O4I)2 cluster, Mn4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one I+0.50+ atom. The O–O bond length is 1.40 Å. The O–I bond length is 2.08 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one O2- atom. I+0.50+ is bonded in a distorted T-shaped geometry to three O2- atoms.
DOI: 10.17188/1651966
title: Materials Data on Ni(BW)2 by Materials Project

description: Ni(WB)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. W2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are four shorter (2.33 Å) and two longer (2.54 Å) W–B bond lengths. Ni2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a 9-coordinate geometry to six equivalent W2+, two equivalent Ni2+, and one B3- atom. The B–B bond length is 1.86 Å.
DOI: 10.17188/1651967
title: Materials Data on FeNi3 by Materials Project

description: Ni3Fe is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with two equivalent FeNi12 cuboctahedra, corners with sixteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve equivalent NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.51 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with eight equivalent FeNi12 cuboctahedra, corners with ten NiFe4Ni8 cuboctahedra, edges with eighteen NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.53 Å. In the second Ni site, Ni is bonded to four equivalent Fe and eight Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with fourteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with sixteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.52 Å.
DOI: 10.17188/1651968
title: Materials Data on SrCeHg2 by Materials Project

description: SrCeHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.36 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ce–Hg bond lengths are 3.36 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ce atoms.