Materials Data on U2Si4W3 by Materials Project
U2W3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded to seven Si4- atoms to form USi7 pentagonal bipyramids that share corners with four equivalent WSi6 octahedra, corners with six equivalent USi7 pentagonal bipyramids, corners with five equivalent WSi6 pentagonal pyramids, edges with three equivalent USi7 pentagonal bipyramids, edges with two equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, faces with two equivalent USi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of U–Si bond distances ranging from 2.81–2.97 Å. There are two inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form distorted WSi6 pentagonal pyramids that share corners with three equivalent WSi6 octahedra, corners with five equivalent USi7 pentagonal bipyramids, corners with four equivalent WSi6 pentagonal pyramids, edges with two equivalent USi7 pentagonal bipyramids, edges with four equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, and faces with four equivalent USi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of W–Si bond distances ranging from 2.54–2.64 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form WSi6 octahedra that share corners with four equivalent WSi6 octahedra, corners with eight equivalent USi7 pentagonal bipyramids, corners with six equivalent WSi6 pentagonal pyramids, faces with four equivalent USi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Si bond distances ranging from 2.64–2.69 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five W+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four W+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1313110
- Report Number(s):
- mp-9278
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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