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Materials Data on SmNi2 by Materials Project

SmNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Sm–Ni bond lengths are 3.00 Å. Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiSm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å.

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Materials Data on SmNi by Materials Project

SmNi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.90–3.01 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Sm and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗

Materials Data on Sm2Ni7 by Materials Project

Sm2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.85–3.19 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with twelve equivalent NiSm5Ni7 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to four equivalent Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with sixteen NiSm5Ni7 cuboctahedra, edges with ten NiSm5Ni7 cuboctahedra, and faces with ten NiSm4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. In the fourth Ni site, Ni is bonded to five Sm and seven Ni atoms to form distorted NiSm5Ni7 cuboctahedra that share corners with seventeen NiSm6Ni6 cuboctahedra, edges with eight NiSm4Ni8 cuboctahedra, and faces with fourteen NiSm6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.50 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sm3Ni by Materials Project

Sm3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sm3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted L-shaped geometry to two equivalent Ni atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.79 Å) and one longer (2.90 Å) Sm–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Sm atoms.

36 MATERIALS SCIENCE↗

Materials Data on SmNi3 by Materials Project

SmNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–3.14 Å. In the second Sm site, Sm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Sm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Sm and seven Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiSm5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.55 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with twelve equivalent NiSm5Ni7 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm5Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Sm2Ni17 by Materials Project

Sm2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.92–3.21 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.85–3.13 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Sm and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.71 Å. In the second Ni site, Ni is bonded to two equivalent Sm and ten Ni atoms to form NiSm2Ni10 cuboctahedra that share corners with fourteen NiSm2Ni10 cuboctahedra, edges with six equivalent NiSm3Ni9 cuboctahedra, and faces with ten NiSm2Ni10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Sm and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.54 Å. In the fourth Ni site, Ni is bonded to three Sm and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiSm3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗