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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YSi3Ni by Materials Project

YNiSi3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Y–Si bond distances ranging from 2.98–3.10 Å. Ni1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are three shorter (2.27 Å) and two longer (2.28 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 Y3+, two equivalent Ni1+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.79 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 Y3+, one Ni1+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Y3+, two equivalent Ni1+, and five Si+1.33- atoms. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si5Ni3 by Materials Project

Y2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.32 Å. In the second 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 (2.60 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 Y3+ 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 Y3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Y3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSiNi by Materials Project

YNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Si4- atoms to form distorted YSi6 octahedra that share corners with twelve equivalent YSi6 octahedra, corners with nine equivalent NiSi4 trigonal pyramids, edges with six equivalent YSi6 octahedra, edges with three equivalent NiSi4 trigonal pyramids, faces with two equivalent YSi6 octahedra, and faces with three equivalent NiSi4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Y–Si bond distances ranging from 2.92–3.06 Å. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 trigonal pyramids that share corners with nine equivalent YSi6 octahedra, corners with eight equivalent NiSi4 trigonal pyramids, edges with three equivalent YSi6 octahedra, edges with two equivalent NiSi4 trigonal pyramids, and faces with three equivalent YSi6 octahedra. The corner-sharing octahedra tilt angles range from 5–66°. There are a spread of Ni–Si bond distances ranging from 2.41–2.61 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Y3+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi3Ni5 by Materials Project

YNi5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with twelve NiSi4 tetrahedra, edges with ten NiSi4 tetrahedra, and faces with two equivalent YSi6 pentagonal pyramids. There are a spread of Y–Si bond distances ranging from 2.92–2.95 Å. There are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with four NiSi4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.42 Å) Ni–Si bond lengths. In the second Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with six equivalent YSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, an edgeedge with one YSi6 pentagonal pyramid, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. In the third Ni+1.80+ site, Ni+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.47 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.35 Å. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.39 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 two equivalent Y3+ and seven Ni+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(SiNi)2 by Materials Project

Y(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.05 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 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(SiNi3)2 by Materials Project

Y3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.83 Å) and four longer (2.93 Å) Y–Ni bond lengths. All Y–Si bond lengths are 3.12 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Y, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to six equivalent Y and six equivalent Ni atoms to form a mixture of face and corner-sharing SiY6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗