cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683054
title: Materials Data on Sr4Fe3ClO8 by Materials Project

description: Sr4Fe3O8Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sr–O bond lengths are 2.39 Å. All Sr–Cl bond lengths are 3.42 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Sr–O bond lengths. All Sr–Cl bond lengths are 3.45 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (2.06 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (2.05 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Fe2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight Sr2+ atoms.
DOI: 10.17188/1683055
title: Materials Data on Rb5FeO4 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: 10.17188/1683056
title: Materials Data on YbMgS3 by Materials Project

description: MgYbS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six S+1.67- atoms. There are a spread of Mg–S bond distances ranging from 2.45–2.63 Å. Yb3+ is bonded to four S+1.67- atoms to form distorted edge-sharing YbS4 trigonal pyramids. There are a spread of Yb–S bond distances ranging from 2.61–3.05 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Yb3+, and one S+1.67- atom. The S–S bond length is 2.18 Å. In the second S+1.67- site, S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Yb3+ atoms.
DOI: 10.17188/1683057
title: Materials Data on La3Si3Ni by Materials Project

description: La3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.35 Å. In the second La3+ site, La3+ is bonded to five Si4- atoms to form distorted LaSi5 trigonal bipyramids that share corners with six equivalent LaSi8 hexagonal bipyramids, corners with four equivalent LaSi5 trigonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent LaSi5 trigonal bipyramids. There are four shorter (3.12 Å) and one longer (3.32 Å) La–Si bond lengths. In the third La3+ site, La3+ is bonded to eight Si4- atoms to form distorted LaSi8 hexagonal bipyramids that share corners with four equivalent LaSi8 hexagonal bipyramids, corners with six equivalent LaSi5 trigonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, edges with two equivalent LaSi5 trigonal bipyramids, and faces with two equivalent LaSi8 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.19–3.34 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.29 Å) and two longer (2.38 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, one Ni3+, and two equivalent Si4- atoms.
DOI: 10.17188/1683058
title: Materials Data on Li2Cr3(CoO4)3 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: 10.17188/1683060
title: Materials Data on Ba2AlAg3O8 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: 10.17188/1683061
title: Materials Data on Ti3Cr2Co(PO4)6 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: 10.17188/1683063
title: Materials Data on AlBiS by Materials Project

description: AlBiS crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Al is bonded in a distorted square co-planar geometry to two equivalent Bi and two equivalent S atoms. Both Al–Bi bond lengths are 2.90 Å. Both Al–S bond lengths are 2.30 Å. Bi is bonded to two equivalent Al and two equivalent S atoms to form a mixture of distorted edge and corner-sharing BiAl2S2 tetrahedra. Both Bi–S bond lengths are 3.09 Å. S is bonded in a 4-coordinate geometry to two equivalent Al and two equivalent Bi atoms.
DOI: 10.17188/1683065
title: Materials Data on Ba2UCu2Se5 by Materials Project

description: Ba2UCu2Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.20–3.68 Å. U4+ is bonded to six Se2- atoms to form USe6 octahedra that share edges with two equivalent USe6 octahedra and edges with four equivalent CuSe4 tetrahedra. There are two shorter (2.82 Å) and four longer (2.90 Å) U–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent USe6 octahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent U4+, and one Cu1+ atom. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SeBa4Cu2 octahedra.
DOI: 10.17188/1683066
title: Materials Data on SrAl3Ag by Materials Project

description: SrAgAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to four equivalent Ag and twelve Al atoms. All Sr–Ag bond lengths are 3.38 Å. There are a spread of Sr–Al bond distances ranging from 3.33–3.68 Å. Ag is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms. There are one shorter (2.65 Å) and four longer (2.69 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Ag, and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four equivalent Sr, one Ag, and four equivalent Al atoms.
DOI: 10.17188/1683067
title: Materials Data on Na2CdCl4O3 by Materials Project

description: Na2CdO3Cl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to three O and five Cl atoms. There are two shorter (2.93 Å) and one longer (3.08 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.84–3.40 Å. In the second Na site, Na is bonded to six Cl atoms to form NaCl6 octahedra that share edges with two equivalent NaCl6 octahedra and edges with four CdCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.65–2.96 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Cl atoms to form CdCl6 octahedra that share edges with two equivalent CdCl6 octahedra and edges with four equivalent NaCl6 octahedra. There are two shorter (2.68 Å) and four longer (2.71 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form CdCl6 octahedra that share edges with two equivalent CdCl6 octahedra and edges with four equivalent NaCl6 octahedra. There are two shorter (2.54 Å) and four longer (2.75 Å) Cd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two equivalent O atoms. Both O–O bond lengths are 1.30 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to three Na and one Cd atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to three Na and two Cd atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Cd atom.
DOI: 10.17188/1683069
title: Materials Data on As2O3 by Materials Project

description: As2O3 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 0, 1) direction. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.83 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms.
DOI: 10.17188/1683070
title: Materials Data on TmAlNi by Materials Project

description: Tm(NiAl) crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Ni, and seven Al atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) Tm–Tm bond lengths. There are three shorter (2.90 Å) and two longer (3.19 Å) Tm–Ni bond lengths. There are a spread of Tm–Al bond distances ranging from 3.09–3.18 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Ni, and five Al atoms. The Tm–Tm bond length is 2.97 Å. There are a spread of Tm–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Tm–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six Al atoms to form NiTm6Al6 cuboctahedra that share corners with four equivalent AlTm6Al2Ni4 cuboctahedra, corners with fourteen NiTm6Al6 cuboctahedra, edges with six NiTm6Al6 cuboctahedra, faces with four equivalent NiTm6Al2Ni4 cuboctahedra, and faces with fourteen AlTm6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.60–2.68 Å. In the second Ni site, Ni is bonded to six Tm, four Ni, and two equivalent Al atoms to form distorted NiTm6Al2Ni4 cuboctahedra that share corners with eight NiTm6Al6 cuboctahedra, corners with ten AlTm6Al2Ni4 cuboctahedra, edges with two equivalent NiTm6Al2Ni4 cuboctahedra, edges with four equivalent AlTm6Al4Ni2 cuboctahedra, faces with eight AlTm6Al2Ni4 cuboctahedra, and faces with ten NiTm6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.61–2.73 Å. Both Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to six Tm, four equivalent Ni, and two equivalent Al atoms to form distorted NiTm6Al2Ni4 cuboctahedra that share corners with six NiTm6Al6 cuboctahedra, corners with twelve AlTm6Al2Ni4 cuboctahedra, edges with six NiTm6Al6 cuboctahedra, faces with eight equivalent NiTm6Al2Ni4 cuboctahedra, and faces with ten AlTm6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Ni, and two equivalent Al atoms to form distorted AlTm6Al2Ni4 cuboctahedra that share corners with four equivalent AlTm6Al4Ni2 cuboctahedra, corners with eight NiTm6Al6 cuboctahedra, edges with six equivalent AlTm6Al2Ni4 cuboctahedra, faces with eight AlTm6Al2Ni4 cuboctahedra, and faces with twelve NiTm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Tm, two equivalent Ni, and four Al atoms to form distorted AlTm6Al4Ni2 cuboctahedra that share corners with eight AlTm6Al2Ni4 cuboctahedra, corners with ten NiTm6Al2Ni4 cuboctahedra, edges with two equivalent AlTm6Al4Ni2 cuboctahedra, edges with four equivalent NiTm6Al2Ni4 cuboctahedra, faces with eight NiTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.72 Å) Al–Al bond lengths.
DOI: 10.17188/1683072
title: Materials Data on RbHfCdF7 by Materials Project

description: RbHfCdF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.02–3.36 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with three equivalent CdF7 pentagonal bipyramids and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.01–2.12 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with three equivalent HfF7 pentagonal bipyramids and edges with two equivalent HfF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.27–2.37 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Hf4+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Rb1+, one Hf4+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hf4+, and one Cd2+ atom.
DOI: 10.17188/1683073
title: Materials Data on Li5Cu2Ni5O12 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: 10.17188/1683074
title: Materials Data on Zr4NiMo by Materials Project

description: Zr4MoNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mo and three equivalent Ni atoms. All Zr–Mo bond lengths are 3.08 Å. All Zr–Ni bond lengths are 2.63 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ni atoms. Both Zr–Mo bond lengths are 3.06 Å. Both Zr–Ni bond lengths are 2.61 Å. In the third Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. Mo is bonded in a 12-coordinate geometry to nine Zr and three equivalent Mo atoms. All Mo–Mo bond lengths are 2.91 Å. Ni is bonded in a 6-coordinate geometry to six Zr atoms.
DOI: 10.17188/1683075
title: Materials Data on CeTiGe by Materials Project

description: CeTiGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.03 Å) and one longer (3.31 Å) Ce–Ge bond lengths. Ti is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ti–Ge bond lengths are 2.74 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Ti atoms.
DOI: 10.17188/1683078
title: Materials Data on Pr2Mn3(SbS3)4 by Materials Project

description: Pr2Mn3(SbS3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with four equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–S bond distances ranging from 2.45–2.75 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.46 Å) and four longer (2.67 Å) Mn–S bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Sb–S bond distances ranging from 2.51–2.93 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.56–3.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Pr3+, two equivalent Mn2+, and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SPr2Mn2Sb trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing SPr3Sb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Pr3+, two equivalent Mn2+, and one Sb3+ atom to form distorted SPr2Mn2Sb square pyramids that share corners with two equivalent SMn3Sb2 square pyramids, corners with six SPr2Mn2Sb trigonal bipyramids, edges with five SPr2Mn2Sb square pyramids, and edges with two SPr2Mn2Sb trigonal bipyramids. In the sixth S2- site, S2- is bonded to three equivalent Mn2+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing SMn3Sb2 square pyramids.
DOI: 10.17188/1683079
title: Materials Data on LiBiO2 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: 10.17188/1683080
title: Materials Data on ErGa2Ni3 by Materials Project

description: ErNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.20–3.24 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.29 Å. All Er–Ga bond lengths are 3.12 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.44 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.34–2.44 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.44 Å. In the fourth Ni site, Ni is bonded to four Er, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiEr4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Er, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiEr4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Er and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Er and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four Er and six Ni atoms.