skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on U20Si16C3 by Materials Project

Abstract

U20Si16C3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to twelve equivalent Si3- atoms to form face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.05 Å. In the second U3+ site, U3+ is bonded to twelve equivalent Si3- atoms to form face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.06 Å. In the third U3+ site, U3+ is bonded in a distorted single-bond geometry to four Si3- and one C4- atom. There are two shorter (2.85 Å) and two longer (3.01 Å) U–Si bond lengths. The U–C bond length is 2.35 Å. In the fourth U3+ site, U3+ is bonded in a 8-coordinate geometry to six Si3- and two equivalent C4- atoms. There are two shorter (2.89 Å) and four longer (2.94 Å) U–Si bond lengths. Both U–C bond lengths are 2.65 Å. In the fifth U3+ site, U3+ is bonded in a distorted hexagonal planar geometry to six Si3- atoms. There are two shorter (2.89 Å) and four longer (2.90 Å) U–Si bond lengths. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometrymore » to nine U3+ atoms. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to seven U3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.34 Å. C4- is bonded to six U3+ atoms to form corner-sharing CU6 octahedra. The corner-sharing octahedral tilt angles are 26°.« less

Publication Date:
Other Number(s):
mp-21906
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; U20Si16C3; C-Si-U
OSTI Identifier:
1197244
DOI:
https://doi.org/10.17188/1197244

Citation Formats

The Materials Project. Materials Data on U20Si16C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197244.
The Materials Project. Materials Data on U20Si16C3 by Materials Project. United States. doi:https://doi.org/10.17188/1197244
The Materials Project. 2020. "Materials Data on U20Si16C3 by Materials Project". United States. doi:https://doi.org/10.17188/1197244. https://www.osti.gov/servlets/purl/1197244. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197244,
title = {Materials Data on U20Si16C3 by Materials Project},
author = {The Materials Project},
abstractNote = {U20Si16C3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to twelve equivalent Si3- atoms to form face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.05 Å. In the second U3+ site, U3+ is bonded to twelve equivalent Si3- atoms to form face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.06 Å. In the third U3+ site, U3+ is bonded in a distorted single-bond geometry to four Si3- and one C4- atom. There are two shorter (2.85 Å) and two longer (3.01 Å) U–Si bond lengths. The U–C bond length is 2.35 Å. In the fourth U3+ site, U3+ is bonded in a 8-coordinate geometry to six Si3- and two equivalent C4- atoms. There are two shorter (2.89 Å) and four longer (2.94 Å) U–Si bond lengths. Both U–C bond lengths are 2.65 Å. In the fifth U3+ site, U3+ is bonded in a distorted hexagonal planar geometry to six Si3- atoms. There are two shorter (2.89 Å) and four longer (2.90 Å) U–Si bond lengths. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to nine U3+ atoms. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to seven U3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.34 Å. C4- is bonded to six U3+ atoms to form corner-sharing CU6 octahedra. The corner-sharing octahedral tilt angles are 26°.},
doi = {10.17188/1197244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}