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Title: Materials Data on U5SiS4 by Materials Project

Abstract

U5SiS4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent U sites. In the first U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the second U site, U is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing USi2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both U–Si bond lengths are 2.76 Å. All U–S bond lengths are 2.76 Å. In the third U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the fourth U site, U is bonded to one Si and five equivalent S atoms to form amore » mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the fifth U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the sixth U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. Si is bonded to six U atoms to form SiU6 octahedra that share corners with two equivalent SiU6 octahedra, corners with four equivalent SU6 octahedra, and edges with twelve equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six U atoms to form SU6 octahedra that share a cornercorner with one SiU6 octahedra, corners with five equivalent SU6 octahedra, edges with three equivalent SiU6 octahedra, and edges with nine equivalent SU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Authors:
Publication Date:
Other Number(s):
mp-1216882
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; U5SiS4; S-Si-U
OSTI Identifier:
1681617
DOI:
https://doi.org/10.17188/1681617

Citation Formats

The Materials Project. Materials Data on U5SiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681617.
The Materials Project. Materials Data on U5SiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1681617
The Materials Project. 2020. "Materials Data on U5SiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1681617. https://www.osti.gov/servlets/purl/1681617. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1681617,
title = {Materials Data on U5SiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {U5SiS4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent U sites. In the first U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the second U site, U is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing USi2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both U–Si bond lengths are 2.76 Å. All U–S bond lengths are 2.76 Å. In the third U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the fourth U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the fifth U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the sixth U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. Si is bonded to six U atoms to form SiU6 octahedra that share corners with two equivalent SiU6 octahedra, corners with four equivalent SU6 octahedra, and edges with twelve equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six U atoms to form SU6 octahedra that share a cornercorner with one SiU6 octahedra, corners with five equivalent SU6 octahedra, edges with three equivalent SiU6 octahedra, and edges with nine equivalent SU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1681617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}