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Title: Materials Data on U3(CuSi)4 by Materials Project

Abstract

U3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Si4- atoms to form distorted USi6 pentagonal pyramids that share corners with four equivalent USi6 pentagonal pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with two equivalent USi6 pentagonal pyramids, edges with four equivalent CuSi4 tetrahedra, and faces with two equivalent USi6 pentagonal pyramids. There are four shorter (3.01 Å) and two longer (3.04 Å) U–Si bond lengths. In the second U4+ site, U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent USi6 pentagonal pyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent USi6 pentagonal pyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.41 Å) Cu–Si bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Cu–Si bond lengths aremore » 2.29 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.33 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U4+ and five Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1207677
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; U3(CuSi)4; Cu-Si-U
OSTI Identifier:
1729408
DOI:
https://doi.org/10.17188/1729408

Citation Formats

The Materials Project. Materials Data on U3(CuSi)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729408.
The Materials Project. Materials Data on U3(CuSi)4 by Materials Project. United States. doi:https://doi.org/10.17188/1729408
The Materials Project. 2019. "Materials Data on U3(CuSi)4 by Materials Project". United States. doi:https://doi.org/10.17188/1729408. https://www.osti.gov/servlets/purl/1729408. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729408,
title = {Materials Data on U3(CuSi)4 by Materials Project},
author = {The Materials Project},
abstractNote = {U3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Si4- atoms to form distorted USi6 pentagonal pyramids that share corners with four equivalent USi6 pentagonal pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with two equivalent USi6 pentagonal pyramids, edges with four equivalent CuSi4 tetrahedra, and faces with two equivalent USi6 pentagonal pyramids. There are four shorter (3.01 Å) and two longer (3.04 Å) U–Si bond lengths. In the second U4+ site, U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent USi6 pentagonal pyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent USi6 pentagonal pyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.41 Å) Cu–Si bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Cu–Si bond lengths are 2.29 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.33 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U4+ and five Cu1+ atoms.},
doi = {10.17188/1729408},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}