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DOE OSTI2020

Materials Data on Er5Ga3 by Materials Project

Er5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to five equivalent Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.99–3.50 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Er–Ga bond lengths are 3.06 Å. Ga is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa2 by Materials Project

ErGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing ErGa12 cuboctahedra. All Er–Ga bond lengths are 3.16 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa3 by Materials Project

ErGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twenty-four equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, and faces with twelve equivalent GaEr4Ga8 cuboctahedra. All Er–Ga bond lengths are 3.01 Å. Ga is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with twelve equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with sixteen equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with fourteen equivalent GaEr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa by Materials Project

ErGa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.02–3.17 Å. Ga is bonded in a 9-coordinate geometry to seven equivalent Er and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa6 by Materials Project

ErGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form a mixture of edge and face-sharing ErGa12 cuboctahedra. There are four shorter (3.08 Å) and eight longer (3.23 Å) Er–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 Er and five Ga atoms. There are one shorter (2.42 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Er and three Ga atoms. The Ga–Ga bond length is 2.51 Å.

36 MATERIALS SCIENCE↗