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

Title: Materials Data on Tl2CrO4 by Materials Project

Abstract

Tl2CrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Cr–O bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.23 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.34 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.39 Å. There are six inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and five Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and five Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-1193772
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tl2CrO4; Cr-O-Tl
OSTI Identifier:
1753712
DOI:
https://doi.org/10.17188/1753712

Citation Formats

The Materials Project. Materials Data on Tl2CrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753712.
The Materials Project. Materials Data on Tl2CrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1753712
The Materials Project. 2020. "Materials Data on Tl2CrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1753712. https://www.osti.gov/servlets/purl/1753712. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753712,
title = {Materials Data on Tl2CrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2CrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Cr–O bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.23 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.34 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and five Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and five Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and four Tl1+ atoms.},
doi = {10.17188/1753712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}