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Title: Materials Data on TlCrO4 by Materials Project

Abstract

CrTlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There is one shorter (1.61 Å) and three longer (1.69 Å) Cr–O bond length. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six CrO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to onemore » Cr5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and two Tl3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr5+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one Tl3+ atom.« less

Publication Date:
Other Number(s):
mp-706518
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; TlCrO4; Cr-O-Tl
OSTI Identifier:
1286199
DOI:
https://doi.org/10.17188/1286199

Citation Formats

The Materials Project. Materials Data on TlCrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286199.
The Materials Project. Materials Data on TlCrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1286199
The Materials Project. 2020. "Materials Data on TlCrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1286199. https://www.osti.gov/servlets/purl/1286199. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286199,
title = {Materials Data on TlCrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrTlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There is one shorter (1.61 Å) and three longer (1.69 Å) Cr–O bond length. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six CrO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and two Tl3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr5+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one Tl3+ atom.},
doi = {10.17188/1286199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}