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DOE OSTI2020

Materials Data on Lu(SiNi)2 by Materials Project

Lu(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 3.01 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 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSi2Ni by Materials Project

LuNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Ni and ten Si atoms. All Lu–Ni bond lengths are 2.99 Å. There are a spread of Lu–Si bond distances ranging from 2.96–3.09 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Lu and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.23–2.32 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Ni, and four equivalent Si atoms. All Si–Si bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Si5Ni3 by Materials Project

Lu2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.83–3.12 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 (2.34 Å) and two longer (2.58 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 a spread of Ni–Si bond distances ranging from 2.24–2.32 Å. 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 Lu3+ 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 Lu3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Ni2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗