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DOE OSTI2020

Materials Data on Sc3Si3Ni2 by Materials Project

Sc3Ni2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.06 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with six equivalent ScSi5 trigonal bipyramids, corners with four equivalent NiSi4 trigonal pyramids, and edges with four equivalent NiSi4 trigonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.77–2.89 Å. Ni2+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ScSi5 trigonal bipyramids, corners with three equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi5 trigonal bipyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.30–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc+2.67+, three equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSi3Ni2 by Materials Project

ScNi2Si3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are four shorter (2.88 Å) and four longer (3.04 Å) Sc–Si bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent Si+1.33- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.32 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. All Ni–Si bond lengths are 2.24 Å. There are two 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 Sc2+, two equivalent Ni1+, and five equivalent Si+1.33- atoms. There are one shorter (2.37 Å) and four longer (2.68 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Sc2+ and five Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSiNi by Materials Project

ScNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent Si4- atoms to form distorted ScSi6 octahedra that share corners with twelve equivalent ScSi6 octahedra, corners with nine equivalent NiSi4 trigonal pyramids, edges with six equivalent ScSi6 octahedra, edges with three equivalent NiSi4 trigonal pyramids, faces with two equivalent ScSi6 octahedra, and faces with three equivalent NiSi4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Sc–Si bond distances ranging from 2.79–3.01 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 trigonal pyramids that share corners with nine equivalent ScSi6 octahedra, corners with eight equivalent NiSi4 trigonal pyramids, edges with three equivalent ScSi6 octahedra, edges with two equivalent NiSi4 trigonal pyramids, and faces with three equivalent ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Ni–Si bond distances ranging from 2.34–2.46 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Sc2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Si4Ni11 by Materials Project

Sc3Ni11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to ten Ni and five Si atoms. There are a spread of Sc–Ni bond distances ranging from 2.73–2.92 Å. There are one shorter (2.72 Å) and four longer (2.96 Å) Sc–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.62 Å. There are one shorter (2.47 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, eight Ni, and two equivalent Si atoms. There are two shorter (2.51 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.24 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Si atoms. All Ni–Si bond lengths are 2.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ni atoms. In the second Si site, Si is bonded to four equivalent Sc and eight Ni atoms to form a mixture of corner and face-sharing SiSc4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSi3Ni by Materials Project

ScNiSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.90–3.04 Å. In the second Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.90–3.03 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.20–2.25 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Ni2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.33 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.72 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Ni2+, and two equivalent Si+1.33- atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 3-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. All Si–Si bond lengths are 2.72 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms. The Si–Si bond length is 2.37 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni2+, and five Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(SiNi)2 by Materials Project

Sc(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sc–Si bond lengths are 2.93 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Si7Ni16 by Materials Project

Sc6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.90 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.51 Å) Ni–Si bond lengths. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.33 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Sc2+ and eight Ni1+ atoms to form a mixture of face and corner-sharing SiSc4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Si2Ni)2 by Materials Project

Sc3(NiSi2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.85 Å. In the second Sc2+ site, Sc2+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.83–3.02 Å. In the third Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.15 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to five Si2- atoms to form distorted NiSi5 square pyramids that share corners with two equivalent NiSi5 square pyramids, a cornercorner with one NiSi4 tetrahedra, and edges with two equivalent NiSi5 square pyramids. There are a spread of Ni–Si bond distances ranging from 2.33–2.42 Å. In the second Ni1+ site, Ni1+ is bonded to four Si2- atoms to form NiSi4 tetrahedra that share a cornercorner with one NiSi5 square pyramid, corners with two equivalent NiSi4 tetrahedra, and edges with two equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.27–2.35 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, two Ni1+, and one Si2- atom. The Si–Si bond length is 2.41 Å. In the second Si2- site, Si2- is bonded in a 1-coordinate geometry to four Sc2+, three equivalent Ni1+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to six Sc2+, three equivalent Ni1+, and one Si2- atom. The Si–Si bond length is 2.43 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, one Ni1+, and two Si2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Si3Ni by Materials Project

Sc3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.94 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–3.16 Å. In the third Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.75–2.87 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.31–2.41 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+ and two Si4- atoms. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗