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

Title: Materials Data on ThTeSO7 by Materials Project

Abstract

ThTeSO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThTeSO7 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.20–2.69 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.93 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the sixthmore » O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195677
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; ThTeSO7; O-S-Te-Th
OSTI Identifier:
1666622
DOI:
https://doi.org/10.17188/1666622

Citation Formats

The Materials Project. Materials Data on ThTeSO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666622.
The Materials Project. Materials Data on ThTeSO7 by Materials Project. United States. doi:https://doi.org/10.17188/1666622
The Materials Project. 2020. "Materials Data on ThTeSO7 by Materials Project". United States. doi:https://doi.org/10.17188/1666622. https://www.osti.gov/servlets/purl/1666622. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1666622,
title = {Materials Data on ThTeSO7 by Materials Project},
author = {The Materials Project},
abstractNote = {ThTeSO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThTeSO7 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.20–2.69 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.93 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one S6+ atom.},
doi = {10.17188/1666622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}