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Title: Materials Data on ThTi3 by Materials Project

Abstract

ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to twelve Ti atoms. There are eight shorter (2.98 Å) and four longer (3.34 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.98 Å. In the second Ti site, Ti is bonded to four equivalent Th and eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing TiTh4Ti8 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1187446
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; ThTi3; Th-Ti
OSTI Identifier:
1738682
DOI:
https://doi.org/10.17188/1738682

Citation Formats

The Materials Project. Materials Data on ThTi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738682.
The Materials Project. Materials Data on ThTi3 by Materials Project. United States. doi:https://doi.org/10.17188/1738682
The Materials Project. 2020. "Materials Data on ThTi3 by Materials Project". United States. doi:https://doi.org/10.17188/1738682. https://www.osti.gov/servlets/purl/1738682. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738682,
title = {Materials Data on ThTi3 by Materials Project},
author = {The Materials Project},
abstractNote = {ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to twelve Ti atoms. There are eight shorter (2.98 Å) and four longer (3.34 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.98 Å. In the second Ti site, Ti is bonded to four equivalent Th and eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing TiTh4Ti8 cuboctahedra.},
doi = {10.17188/1738682},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}