Materials Data on V5Si3B by Materials Project
V5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six equivalent Si4- atoms to form distorted VSi6 octahedra that share corners with six equivalent VSi6 octahedra, corners with twelve equivalent VSi5B2 pentagonal bipyramids, edges with three equivalent VSi6 octahedra, faces with two equivalent VSi6 octahedra, and faces with six equivalent VSi5B2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. All V–Si bond lengths are 2.51 Å. In the second V3+ site, V3+ is bonded to two equivalent B3- and five equivalent Si4- atoms to form distorted VSi5B2 pentagonal bipyramids that share corners with eight equivalent VSi6 octahedra, corners with eight equivalent VSi5B2 pentagonal bipyramids, edges with two equivalent VSi5B2 pentagonal bipyramids, faces with four equivalent VSi6 octahedra, and faces with six equivalent VSi5B2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. Both V–B bond lengths are 2.16 Å. There are three shorter (2.53 Å) and two longer (2.67 Å) V–Si bond lengths. B3- is bonded to six equivalent V3+ atoms to form face-sharing BV6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine V3+ 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:
- 1723484
- Report Number(s):
- mp-1188823
- Country of Publication:
- United States
- Language:
- English
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