Materials Data on Nb5Si3 by Materials Project

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

DOI:https://doi.org/10.17188/1274089· OSTI ID:1274089

Nb5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded to five equivalent Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight equivalent NbSi6 octahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent NbSi5 trigonal bipyramids, and faces with four equivalent NbSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Nb–Si bond distances ranging from 2.61–2.86 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to six equivalent Si4- atoms to form distorted NbSi6 octahedra that share corners with six equivalent NbSi6 octahedra, corners with twelve equivalent NbSi5 trigonal bipyramids, edges with three equivalent NbSi6 octahedra, faces with two equivalent NbSi6 octahedra, and faces with six equivalent NbSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. All Nb–Si bond lengths are 2.69 Å. Si4- is bonded in a 9-coordinate geometry to nine Nb+2.40+ atoms.

• 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: 1274089
• Report Number(s): mp-567871
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nb-Si
Nb5Si3
crystal structure