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Title: Materials Data on Tl5(C2O3)2 by Materials Project

Abstract

(C)2Tl5(CO3)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ethyne molecules and two Tl5(CO3)2 sheets oriented in the (0, 1, 0) direction. In each Tl5(CO3)2 sheet, there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.05 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.« less

Publication Date:
Other Number(s):
mp-1208465
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; Tl5(C2O3)2; C-O-Tl
OSTI Identifier:
1680928
DOI:
https://doi.org/10.17188/1680928

Citation Formats

The Materials Project. Materials Data on Tl5(C2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680928.
The Materials Project. Materials Data on Tl5(C2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680928
The Materials Project. 2020. "Materials Data on Tl5(C2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680928. https://www.osti.gov/servlets/purl/1680928. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680928,
title = {Materials Data on Tl5(C2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(C)2Tl5(CO3)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ethyne molecules and two Tl5(CO3)2 sheets oriented in the (0, 1, 0) direction. In each Tl5(CO3)2 sheet, there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.05 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.},
doi = {10.17188/1680928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}