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DOE OSTI2020

Materials Data on Nd5Si3 by Materials Project

Nd5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded to six Si4- atoms to form NdSi6 octahedra that share corners with six equivalent NdSi6 octahedra, corners with sixteen equivalent NdSi5 trigonal bipyramids, and faces with eight equivalent NdSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.14 Å) and two longer (3.48 Å) Nd–Si bond lengths. In the second Nd+2.40+ site, Nd+2.40+ is bonded to five Si4- atoms to form distorted NdSi5 trigonal bipyramids that share corners with four equivalent NdSi6 octahedra, corners with twelve equivalent NdSi5 trigonal bipyramids, edges with seven equivalent NdSi5 trigonal bipyramids, faces with two equivalent NdSi6 octahedra, and a faceface with one NdSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Nd–Si bond distances ranging from 3.06–3.23 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nd+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Nd+2.40+ and one Si4- atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi2 by Materials Project

NdSi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Si atoms. All Nd–Si bond lengths are 3.20 Å. Si is bonded to six equivalent Nd and six equivalent Si atoms to form a mixture of edge, face, and corner-sharing SiNd6Si6 cuboctahedra. All Si–Si bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi2 by Materials Project

NdSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded to twelve Si atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.19 Å) Nd–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. There are one shorter (2.38 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Si by Materials Project

Nd3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are two shorter (3.18 Å) and two longer (3.51 Å) Nd–Si bond lengths. Si is bonded to twelve equivalent Nd atoms to form a mixture of corner and face-sharing SiNd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi by Materials Project

NdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Nd–Si bond distances ranging from 3.07–3.25 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Nd and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗