DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Th(TiH3)2 by Materials Project

Abstract

ThTi2H6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to nine H atoms. There are a spread of Th–H bond distances ranging from 2.31–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted hexagonal planar geometry to six H atoms. There is two shorter (1.83 Å) and four longer (1.91 Å) Ti–H bond length. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent H atoms. All Ti–H bond lengths are 1.79 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two Ti atoms. In the second H site, H is bonded to two equivalent Th and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing HTh2Ti2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-24725
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; Th(TiH3)2; H-Th-Ti
OSTI Identifier:
1200209
DOI:
https://doi.org/10.17188/1200209

Citation Formats

The Materials Project. Materials Data on Th(TiH3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200209.
The Materials Project. Materials Data on Th(TiH3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200209
The Materials Project. 2020. "Materials Data on Th(TiH3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200209. https://www.osti.gov/servlets/purl/1200209. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1200209,
title = {Materials Data on Th(TiH3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ThTi2H6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to nine H atoms. There are a spread of Th–H bond distances ranging from 2.31–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted hexagonal planar geometry to six H atoms. There is two shorter (1.83 Å) and four longer (1.91 Å) Ti–H bond length. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent H atoms. All Ti–H bond lengths are 1.79 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two Ti atoms. In the second H site, H is bonded to two equivalent Th and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing HTh2Ti2 tetrahedra.},
doi = {10.17188/1200209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}