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Title: Materials Data on TlCr(SO4)2 by Materials Project

Abstract

CrTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Cr–O bond lengths are 2.03 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent CrO6 octahedra. There are six shorter (3.06 Å) and six longer (3.45 Å) Tl–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom.

Publication Date:
Other Number(s):
mp-1208041
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; TlCr(SO4)2; Cr-O-S-Tl
OSTI Identifier:
1678987
DOI:
https://doi.org/10.17188/1678987

Citation Formats

The Materials Project. Materials Data on TlCr(SO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1678987.
The Materials Project. Materials Data on TlCr(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1678987
The Materials Project. 2019. "Materials Data on TlCr(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1678987. https://www.osti.gov/servlets/purl/1678987. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1678987,
title = {Materials Data on TlCr(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Cr–O bond lengths are 2.03 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent CrO6 octahedra. There are six shorter (3.06 Å) and six longer (3.45 Å) Tl–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom.},
doi = {10.17188/1678987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}