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DOE OSTI2020

Materials Data on NdSi2Ni by Materials Project

NdNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Nd–Ni bond lengths are 3.15 Å. There are a spread of Nd–Si bond distances ranging from 3.10–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.36 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SiNi)2 by Materials Project

NdNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.12 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 2.33 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi2Ni9 by Materials Project

NdNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Nd, 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 Nd, eight Ni, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing NiNd2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.33 Å) and one longer (2.38 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 Nd3(SiNi3)2 by Materials Project

Nd3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.87 Å) and four longer (2.98 Å) Nd–Ni bond lengths. All Nd–Si bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.45 Å. Si is bonded to six equivalent Nd and six equivalent Ni atoms to form a mixture of face and corner-sharing SiNd6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗