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Title: Materials Data on Hf4USi4 by Materials Project

Abstract

UHf4Si4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of U–Si bond distances ranging from 2.85–3.18 Å. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.63–2.77 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.65–2.76 Å. In the third Hf site, Hf is bonded to six Si atoms to form distorted corner-sharing HfSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–Si bond distances ranging from 2.74–2.90 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.76–3.15 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one U, seven Hf, and one Si atom. The Si–Si bond length is 2.52 Å. In the secondmore » Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224671
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; Hf4USi4; Hf-Si-U
OSTI Identifier:
1734140
DOI:
https://doi.org/10.17188/1734140

Citation Formats

The Materials Project. Materials Data on Hf4USi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734140.
The Materials Project. Materials Data on Hf4USi4 by Materials Project. United States. doi:https://doi.org/10.17188/1734140
The Materials Project. 2020. "Materials Data on Hf4USi4 by Materials Project". United States. doi:https://doi.org/10.17188/1734140. https://www.osti.gov/servlets/purl/1734140. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1734140,
title = {Materials Data on Hf4USi4 by Materials Project},
author = {The Materials Project},
abstractNote = {UHf4Si4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of U–Si bond distances ranging from 2.85–3.18 Å. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.63–2.77 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.65–2.76 Å. In the third Hf site, Hf is bonded to six Si atoms to form distorted corner-sharing HfSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–Si bond distances ranging from 2.74–2.90 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.76–3.15 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one U, seven Hf, and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom.},
doi = {10.17188/1734140},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}