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DOE OSTI2020

Materials Data on ScGaNi2 by Materials Project

ScNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Sc–Ni bond lengths are 2.62 Å. All Sc–Ga bond lengths are 3.02 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.62 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa2Ni by Materials Project

ScNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.70 Å) and two longer (2.92 Å) Sc–Ni bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.86–3.15 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ga atoms. There are two shorter (2.45 Å) and four longer (2.49 Å) Ni–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Sc, three equivalent Ni, and two equivalent Ga atoms. There are one shorter (2.60 Å) and one longer (2.71 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa5Ni by Materials Project

ScNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.95 Å) Sc–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.95 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are two shorter (2.90 Å) and four longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2GaNi by Materials Project

Sc2NiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Ga atoms. All Sc–Ni bond lengths are 2.83 Å. All Sc–Ga bond lengths are 2.83 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2GaNi by Materials Project

Sc2NiGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2NiGa ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ni and one Ga atom. The Sc–Ni bond length is 2.23 Å. The Sc–Ga bond length is 2.74 Å. Ni is bonded in a linear geometry to two equivalent Sc atoms. Ga is bonded in a linear geometry to two equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga2Ni)2 by Materials Project

Sc3(NiGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. There are three shorter (2.71 Å) and three longer (3.02 Å) Sc–Ni bond lengths. There are three shorter (2.83 Å) and three longer (3.22 Å) Sc–Ga bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 2.73 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.25 Å. In the third Sc site, Sc is bonded in a 9-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 2.72 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.28 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six Ni and six Ga atoms. There are three shorter (2.72 Å) and three longer (3.03 Å) Sc–Ni bond lengths. There are three shorter (2.82 Å) and three longer (3.28 Å) Sc–Ga bond lengths. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 3.04 Å. There are six shorter (2.84 Å) and three longer (3.23 Å) Sc–Ga bond lengths. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 3.06 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.26 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. All Ni–Ni bond lengths are 2.51 Å. The Ni–Ga bond length is 2.64 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are three shorter (2.46 Å) and one longer (2.66 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are three shorter (2.46 Å) and one longer (2.63 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ni–Ga bond length is 2.64 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.90 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ga8Ni by Materials Project

Sc2NiGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.96 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.96 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.83 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.66 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.83 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the seventh Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗