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DOE OSTI2020

Materials Data on Er3Ga15Ru4 by Materials Project

Er3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.34 Å) and two longer (3.35 Å) Er–Ru bond lengths. There are a spread of Er–Ga bond distances ranging from 2.97–3.25 Å. In the second Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 3.00–3.13 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.99–3.08 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Er and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Er and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Er, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Er, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Er, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.89 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Er, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Er, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.78 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(Ga3Ru)3 by Materials Project

Er2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.03–3.16 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.59 Å) and four longer (2.60 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa3Ru by Materials Project

ErRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Er–Ru bond lengths are 3.20 Å. There are eight shorter (2.94 Å) and two longer (3.20 Å) Er–Ga bond lengths. Ru is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted RuEr4Ga8 cuboctahedra that share corners with four equivalent RuEr4Ga8 cuboctahedra, edges with four equivalent GaEr6 octahedra, and faces with eight equivalent RuEr4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Er atoms to form GaEr6 octahedra that share corners with six equivalent GaEr6 octahedra and edges with twelve equivalent RuEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗