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

Title: Materials Data on TlCrO3 by Materials Project

Abstract

TlCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. Tl1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr5+ and two equivalent Tl1+ atoms to form distorted corner-sharing OTl2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr5+ and three equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1105306
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; TlCrO3; Cr-O-Tl
OSTI Identifier:
1732345
DOI:
https://doi.org/10.17188/1732345

Citation Formats

The Materials Project. Materials Data on TlCrO3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1732345.
The Materials Project. Materials Data on TlCrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1732345
The Materials Project. 2018. "Materials Data on TlCrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1732345. https://www.osti.gov/servlets/purl/1732345. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1732345,
title = {Materials Data on TlCrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. Tl1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr5+ and two equivalent Tl1+ atoms to form distorted corner-sharing OTl2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr5+ and three equivalent Tl1+ atoms.},
doi = {10.17188/1732345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}