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DOE OSTI2020

Materials Data on SmSi3Ni by Materials Project

SmNiSi3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sm–Si bond distances ranging from 3.01–3.14 Å. Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are two shorter (2.29 Å) and three longer (2.30 Å) Ni–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sm2+, two equivalent Ni2+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.83 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Sm2+, one Ni2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sm2+, two equivalent Ni2+, and five Si+1.33- atoms. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SiNi)2 by Materials Project

Sm(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.10 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.32 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Si2Ni by Materials Project

Sm3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to one Ni2+ and five Si4- atoms. The Sm–Ni bond length is 2.86 Å. There are four shorter (3.00 Å) and one longer (3.22 Å) Sm–Si bond lengths. In the second Sm2+ site, Sm2+ is bonded to five Si4- atoms to form distorted edge-sharing SmSi5 square pyramids. There are a spread of Sm–Si bond distances ranging from 2.96–3.04 Å. In the third Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to two equivalent Ni2+ and five Si4- atoms. Both Sm–Ni bond lengths are 2.82 Å. There are a spread of Sm–Si bond distances ranging from 2.95–3.65 Å. Ni2+ is bonded in a 3-coordinate geometry to three Sm2+ and three Si4- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Sm2+ and one Ni2+ atom. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sm2+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSi2Ni by Materials Project

SmNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Sm–Ni bond lengths are 3.13 Å. There are a spread of Sm–Si bond distances ranging from 3.08–3.16 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.34 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Si9Ni7 by Materials Project

Sm4Ni7Si9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.92–3.11 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.99–3.15 Å. There are five inequivalent Ni+1.71+ sites. In the first Ni+1.71+ site, Ni+1.71+ is bonded in a distorted water-like geometry to four Si+2.22- atoms. There are two shorter (2.30 Å) and two longer (2.83 Å) Ni–Si bond lengths. In the second Ni+1.71+ site, Ni+1.71+ is bonded to four Si+2.22- atoms to form a mixture of distorted corner and edge-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.28–2.33 Å. In the third Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.36 Å. In the fourth Ni+1.71+ site, Ni+1.71+ is bonded in a 6-coordinate geometry to six Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.73 Å. In the fifth Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.52 Å. There are seven inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, three Ni+1.71+, and two Si+2.22- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, four Ni+1.71+, and one Si+2.22- atom. The Si–Si bond length is 2.45 Å. In the third Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fourth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the sixth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the seventh Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to four Sm2+, five Ni+1.71+, and two equivalent Si+2.22- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Si3Ni by Materials Project

Sm3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sm–Si bond distances ranging from 3.01–3.20 Å. In the second Sm3+ site, Sm3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing SmSi5 trigonal bipyramids. There are four shorter (3.02 Å) and one longer (3.16 Å) Sm–Si bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sm–Si bond distances ranging from 3.10–3.30 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.25 Å) and two longer (2.34 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sm3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sm3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sm3+, one Ni3+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si5Ni3 by Materials Project

Sm2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.91–3.13 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.66 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are three shorter (2.32 Å) and two longer (2.33 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Sm3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si3Ni by Materials Project

Sm2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to three equivalent Ni and nine Si atoms to form a mixture of face and edge-sharing SmSi9Ni3 cuboctahedra. All Sm–Ni bond lengths are 3.06 Å. There are three shorter (3.06 Å) and six longer (3.18 Å) Sm–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Ni–Si bond lengths are 2.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSi2Ni9 by Materials Project

SmNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Sm, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.61 Å. All Ni–Si bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to two equivalent Sm, eight Ni, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing NiSm2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.58 Å. There are one shorter (2.33 Å) and one longer (2.37 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSiNi4 by Materials Project

SmNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Sm–Ni bond distances ranging from 2.84–3.14 Å. All Sm–Si bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm, five Ni, and two equivalent Si atoms. There are four shorter (2.48 Å) and one longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to four equivalent Sm, six Ni, and two equivalent Si atoms to form NiSm4Si2Ni6 cuboctahedra that share corners with four equivalent SiSm4Ni8 cuboctahedra, corners with twelve equivalent NiSm4Si2Ni6 cuboctahedra, edges with four equivalent SiSm4Ni8 cuboctahedra, edges with six equivalent NiSm4Si2Ni6 cuboctahedra, faces with four equivalent SiSm4Ni8 cuboctahedra, and faces with six equivalent NiSm4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to four equivalent Sm and eight Ni atoms to form distorted SiSm4Ni8 cuboctahedra that share corners with eight equivalent NiSm4Si2Ni6 cuboctahedra, corners with eight equivalent SiSm4Ni8 cuboctahedra, edges with two equivalent SiSm4Ni8 cuboctahedra, edges with eight equivalent NiSm4Si2Ni6 cuboctahedra, faces with two equivalent SiSm4Ni8 cuboctahedra, and faces with eight equivalent NiSm4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(SiNi3)2 by Materials Project

Sm3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.85 Å) and four longer (2.96 Å) Sm–Ni bond lengths. All Sm–Si bond lengths are 3.15 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Sm, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to six equivalent Sm and six equivalent Ni atoms to form a mixture of face and corner-sharing SiSm6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Si3Ni2 by Materials Project

Sm6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Sm–Ni bond lengths are 2.95 Å. There are two shorter (3.01 Å) and one longer (3.13 Å) Sm–Si bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.87 Å) and one longer (3.01 Å) Sm–Ni bond lengths. Both Sm–Si bond lengths are 3.02 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.88 Å) and one longer (3.15 Å) Sm–Ni bond lengths. Both Sm–Si bond lengths are 3.05 Å. In the fourth Sm site, Sm is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.95 Å) and two longer (3.01 Å) Sm–Ni bond lengths. The Sm–Si bond length is 3.15 Å. In the fifth Sm site, Sm is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.90 Å) and two longer (2.96 Å) Sm–Ni bond lengths. The Sm–Si bond length is 3.22 Å. In the sixth Sm site, Sm is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Sm–Ni bond lengths are 2.95 Å. There are two shorter (3.03 Å) and one longer (3.10 Å) Sm–Si bond lengths. In the seventh Sm site, Sm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sm–Si bond distances ranging from 3.03–3.17 Å. In the eighth Sm site, Sm is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Sm–Ni bond length is 3.21 Å. There are a spread of Sm–Si bond distances ranging from 3.05–3.21 Å. In the ninth Sm site, Sm is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Sm–Ni bond length is 3.12 Å. There are a spread of Sm–Si bond distances ranging from 3.06–3.19 Å. In the tenth Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Sm–Ni bond lengths are 3.27 Å. There are a spread of Sm–Si bond distances ranging from 3.07–3.14 Å. In the eleventh Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Sm–Ni bond lengths are 3.34 Å. There are three shorter (3.06 Å) and two longer (3.15 Å) Sm–Si bond lengths. In the twelfth Sm site, Sm is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sm–Ni bond lengths. There are two shorter (3.00 Å) and one longer (3.23 Å) Sm–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Sm and two equivalent Ni atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Ni–Si bond length is 2.39 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Ni–Si bond length is 2.39 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sm, two Ni, and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom.

36 MATERIALS SCIENCE↗