U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Si3B3W10 by Materials Project
Abstract
W10B3Si3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent W+2.10+ sites. In the first W+2.10+ site, W+2.10+ is bonded to three B3- and three Si4- atoms to form WSi3B3 octahedra that share corners with six equivalent WSi3B3 octahedra, corners with sixteen WSi3B2 trigonal bipyramids, and faces with eight WSi3B2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–52°. There are a spread of W–B bond distances ranging from 2.34–2.49 Å. There are one shorter (2.48 Å) and two longer (2.79 Å) W–Si bond lengths. In the second W+2.10+ site, W+2.10+ is bonded to two B3- and three Si4- atoms to form WSi3B2 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (2.38 Å) and one longer (2.44 Å) W–B bond lengths. There are a spread of W–Si bond distances ranging from 2.49–2.62 Å. In the third W+2.10+ site, W+2.10+ is bonded to three B3- and two equivalent Si4- atoms to form WSi2B3 trigonalmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1219326
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Si3B3W10; B-Si-W
- OSTI Identifier:
- 1676293
- DOI:
- https://doi.org/10.17188/1676293
Citation Formats
The Materials Project. Materials Data on Si3B3W10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1676293.
The Materials Project. Materials Data on Si3B3W10 by Materials Project. United States. doi:https://doi.org/10.17188/1676293
The Materials Project. 2020.
"Materials Data on Si3B3W10 by Materials Project". United States. doi:https://doi.org/10.17188/1676293. https://www.osti.gov/servlets/purl/1676293. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676293,
title = {Materials Data on Si3B3W10 by Materials Project},
author = {The Materials Project},
abstractNote = {W10B3Si3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent W+2.10+ sites. In the first W+2.10+ site, W+2.10+ is bonded to three B3- and three Si4- atoms to form WSi3B3 octahedra that share corners with six equivalent WSi3B3 octahedra, corners with sixteen WSi3B2 trigonal bipyramids, and faces with eight WSi3B2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–52°. There are a spread of W–B bond distances ranging from 2.34–2.49 Å. There are one shorter (2.48 Å) and two longer (2.79 Å) W–Si bond lengths. In the second W+2.10+ site, W+2.10+ is bonded to two B3- and three Si4- atoms to form WSi3B2 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (2.38 Å) and one longer (2.44 Å) W–B bond lengths. There are a spread of W–Si bond distances ranging from 2.49–2.62 Å. In the third W+2.10+ site, W+2.10+ is bonded to three B3- and two equivalent Si4- atoms to form WSi2B3 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–61°. There are two shorter (2.36 Å) and one longer (2.43 Å) W–B bond lengths. Both W–Si bond lengths are 2.60 Å. In the fourth W+2.10+ site, W+2.10+ is bonded to two equivalent B3- and three Si4- atoms to form WSi3B2 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–65°. Both W–B bond lengths are 2.35 Å. There are one shorter (2.55 Å) and two longer (2.64 Å) W–Si bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight W+2.10+ and one B3- atom. The B–B bond length is 2.17 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight W+2.10+ and one Si4- atom. The B–Si bond length is 2.31 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight W+2.10+ and one B3- atom. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten W+2.10+ atoms.},
doi = {10.17188/1676293},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}