U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on U2Ti3Si4 by Materials Project
Abstract
U2Ti3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to one U3+ and seven Si4- atoms. The U–U bond length is 2.65 Å. There are a spread of U–Si bond distances ranging from 2.75–3.01 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing TiSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Ti–Si bond distances ranging from 2.56–2.71 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form a mixture of corner and face-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.67 Å) and two longer (2.74 Å) Ti–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five Ti+3.33+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four Ti+3.33+, and one Si4- atom. The Si–Si bond lengthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-22814
- 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; U2Ti3Si4; Si-Ti-U
- OSTI Identifier:
- 1199000
- DOI:
- https://doi.org/10.17188/1199000
Citation Formats
The Materials Project. Materials Data on U2Ti3Si4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199000.
The Materials Project. Materials Data on U2Ti3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1199000
The Materials Project. 2020.
"Materials Data on U2Ti3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1199000. https://www.osti.gov/servlets/purl/1199000. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199000,
title = {Materials Data on U2Ti3Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {U2Ti3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to one U3+ and seven Si4- atoms. The U–U bond length is 2.65 Å. There are a spread of U–Si bond distances ranging from 2.75–3.01 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing TiSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Ti–Si bond distances ranging from 2.56–2.71 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form a mixture of corner and face-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.67 Å) and two longer (2.74 Å) Ti–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five Ti+3.33+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four Ti+3.33+, and one Si4- atom. The Si–Si bond length is 2.40 Å.},
doi = {10.17188/1199000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}