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

Abstract

U3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.99 Å. In the second U3+ site, U3+ 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 NiSi4 tetrahedra, edges with two equivalent USi6 pentagonal pyramids, edges with four equivalent NiSi4 tetrahedra, and faces with two equivalent USi6 pentagonal pyramids. There are two shorter (2.97 Å) and four longer (2.99 Å) U–Si bond lengths. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent USi6 pentagonal pyramids, corners with four equivalent NiSi4 tetrahedra, edges with four equivalent USi6 pentagonal pyramids, and edges with four equivalent NiSi4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.28more » Å) and one longer (2.30 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.35 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+ and five Ni+1.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-9903
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(SiNi)4; Ni-Si-U
OSTI Identifier:
1316957
DOI:
https://doi.org/10.17188/1316957

Citation Formats

The Materials Project. Materials Data on U3(SiNi)4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1316957.
The Materials Project. Materials Data on U3(SiNi)4 by Materials Project. United States. doi:https://doi.org/10.17188/1316957
The Materials Project. 2017. "Materials Data on U3(SiNi)4 by Materials Project". United States. doi:https://doi.org/10.17188/1316957. https://www.osti.gov/servlets/purl/1316957. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1316957,
title = {Materials Data on U3(SiNi)4 by Materials Project},
author = {The Materials Project},
abstractNote = {U3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.99 Å. In the second U3+ site, U3+ 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 NiSi4 tetrahedra, edges with two equivalent USi6 pentagonal pyramids, edges with four equivalent NiSi4 tetrahedra, and faces with two equivalent USi6 pentagonal pyramids. There are two shorter (2.97 Å) and four longer (2.99 Å) U–Si bond lengths. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent USi6 pentagonal pyramids, corners with four equivalent NiSi4 tetrahedra, edges with four equivalent USi6 pentagonal pyramids, and edges with four equivalent NiSi4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.35 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+ and five Ni+1.75+ atoms.},
doi = {10.17188/1316957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}