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Title: Materials Data on TlCoO3 by Materials Project

Abstract

CoTlO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Co–O bond distances ranging from 1.97–2.12 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Co–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distancesmore » ranging from 2.23–2.88 Å. In the second Tl3+ site, Tl3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Co3+ and two Tl3+ atoms to form distorted corner-sharing OTl2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded to two Co3+ and two Tl3+ atoms to form distorted corner-sharing OTl2Co2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-770614
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; TlCoO3; Co-O-Tl
OSTI Identifier:
1299928
DOI:
10.17188/1299928

Citation Formats

The Materials Project. Materials Data on TlCoO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299928.
The Materials Project. Materials Data on TlCoO3 by Materials Project. United States. doi:10.17188/1299928.
The Materials Project. 2020. "Materials Data on TlCoO3 by Materials Project". United States. doi:10.17188/1299928. https://www.osti.gov/servlets/purl/1299928. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299928,
title = {Materials Data on TlCoO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CoTlO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Co–O bond distances ranging from 1.97–2.12 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Co–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.88 Å. In the second Tl3+ site, Tl3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Co3+ and two Tl3+ atoms to form distorted corner-sharing OTl2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded to two Co3+ and two Tl3+ atoms to form distorted corner-sharing OTl2Co2 tetrahedra.},
doi = {10.17188/1299928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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