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Title: Materials Data on TlIO3 by Materials Project

Abstract

TlO3I is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent IO6 octahedra. All Tl–O bond lengths are 3.00 Å. O2- is bonded to four equivalent Tl1+ and two equivalent I5+ atoms to form a mixture of distorted edge, face, and corner-sharing OTl4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both O–I bond lengths are 2.12 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-546200
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; TlIO3; I-O-Tl
OSTI Identifier:
1267146
DOI:
https://doi.org/10.17188/1267146

Citation Formats

The Materials Project. Materials Data on TlIO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267146.
The Materials Project. Materials Data on TlIO3 by Materials Project. United States. doi:https://doi.org/10.17188/1267146
The Materials Project. 2020. "Materials Data on TlIO3 by Materials Project". United States. doi:https://doi.org/10.17188/1267146. https://www.osti.gov/servlets/purl/1267146. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267146,
title = {Materials Data on TlIO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlO3I is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent IO6 octahedra. All Tl–O bond lengths are 3.00 Å. O2- is bonded to four equivalent Tl1+ and two equivalent I5+ atoms to form a mixture of distorted edge, face, and corner-sharing OTl4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both O–I bond lengths are 2.12 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1267146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}