Materials Data on Nd5Si3 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1274019· OSTI ID:1274019

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1274019
• Report Number(s): mp-567735
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-Si
Nd5Si3
crystal structure