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DOE OSTI2020

Materials Data on ErGa2Ni by Materials Project

ErNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.85 Å) and two longer (2.97 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.97–3.24 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ga atoms. There are two shorter (2.48 Å) and four longer (2.53 Å) Ni–Ga bond lengths. Ga is bonded in a 12-coordinate geometry to five equivalent Er and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga3Ni by Materials Project

Er2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (3.16 Å) and one longer (3.18 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.96–3.23 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (2.98 Å) and two longer (3.01 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.98–3.35 Å. Ni is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ni, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga21Ni10 by Materials Project

Er4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.09 Å) and two longer (3.15 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.86–3.41 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (2.98 Å) and two longer (3.08 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.88–3.48 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.59 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.56 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Er and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.55 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.73 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Er, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.87 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Er, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three Er, three Ni, and three Ga atoms. There are one shorter (2.70 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to one Er, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.90 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Er, four Ni, and five Ga atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to two Er, five Ni, and two Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Er, three Ni, and two Ga atoms. There are one shorter (2.62 Å) and one longer (2.77 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Er, three Ni, and four Ga atoms. There are two shorter (2.92 Å) and two longer (3.09 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Ni, and six Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Er, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGaNi by Materials Project

ErNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Ga atoms. There are a spread of Er–Ni bond distances ranging from 2.85–3.03 Å. There are a spread of Er–Ga bond distances ranging from 2.98–3.10 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.63 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga8Ni3 by Materials Project

Er3Ni3Ga8 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 3.06–3.19 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Er–Ni bond lengths are 3.16 Å. There are a spread of Er–Ga bond distances ranging from 2.98–3.18 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to six Ni and ten Ga atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.19 Å. There are a spread of Er–Ga bond distances ranging from 3.05–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Er, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.45 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.46 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four Er and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.33–2.45 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Er, one Ni, and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.49 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Er, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.89 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Er, two Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.82–2.92 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Er, two equivalent Ni, and four Ga atoms. There are one shorter (2.67 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ni, and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to four Er, three Ni, and three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to four Er, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.00 Å. In the seventh Ga site, Ga is bonded to four Er and eight Ga atoms to form face-sharing GaEr4Ga8 cuboctahedra. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ni, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(GaNi3)2 by Materials Project

Er3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.73 Å) and four longer (3.02 Å) Er–Ni bond lengths. All Er–Ga bond lengths are 3.14 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Er, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.55 Å) and two longer (2.84 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.47 Å. Ga is bonded to six equivalent Er and six equivalent Ni atoms to form a mixture of corner and face-sharing GaEr6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6GaNi2 by Materials Project

Er6Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two Ni and two Ga atoms. There are one shorter (2.76 Å) and one longer (3.17 Å) Er–Ni bond lengths. There are one shorter (2.98 Å) and one longer (3.20 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three Ni and one Ga atom. There are one shorter (2.70 Å) and two longer (2.85 Å) Er–Ni bond lengths. The Er–Ga bond length is 3.32 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to three Ni and two Ga atoms. There are two shorter (2.90 Å) and one longer (3.11 Å) Er–Ni bond lengths. There are one shorter (3.14 Å) and one longer (3.62 Å) Er–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.40 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Er atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga12Ni by Materials Project

Er4NiGa12 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 NiGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Er–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Ni–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first 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 NiGa6 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 50°. There are four shorter (2.81 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Er, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗