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DOE OSTI2020

Materials Data on Yb(SiNi)2 by Materials Project

YbNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 3.07 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 2.30 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSi2Ni by Materials Project

YbNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Ni and ten Si atoms. All Yb–Ni bond lengths are 3.02 Å. There are a spread of Yb–Si bond distances ranging from 3.04–3.25 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Yb and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Yb, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Yb, four equivalent Ni, and four equivalent Si atoms. All Si–Si bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(SiNi3)2 by Materials Project

Yb3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.76 Å) and four longer (2.85 Å) Yb–Ni bond lengths. All Yb–Si bond lengths are 3.10 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Yb, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Yb and six equivalent Ni atoms to form a mixture of face and corner-sharing SiYb6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗