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DOE OSTI2020

Materials Data on Er3Ga9Pt2 by Materials Project

Er3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share edges with two equivalent GaEr4Ga4Pt4 cuboctahedra and faces with two equivalent ErGa12 cuboctahedra. There are eight shorter (3.14 Å) and four longer (3.24 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Er–Pt bond lengths are 3.05 Å. There are a spread of Er–Ga bond distances ranging from 3.07–3.46 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.84 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er, four equivalent Pt, and four equivalent Ga atoms to form GaEr4Ga4Pt4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent GaEr4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.68 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga12Pt by Materials Project

Er4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Er, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.77 Å. In the second Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGaPt by Materials Project

ErPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are a spread of Er–Pt bond distances ranging from 2.91–3.08 Å. There are a spread of Er–Ga bond distances ranging from 3.08–3.21 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ga atoms. There are three shorter (2.60 Å) and one longer (2.72 Å) Pt–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗