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Title: Materials Data on Tl2(CdSb)3 by Materials Project

Abstract

Tl2(CdSb)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.23 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent Tl1+ and four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdTl2Sb4 tetrahedra. Both Cd–Tl bond lengths are 3.36 Å. There are a spread of Cd–Sb bond distances ranging from 2.91–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.91–3.02 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to two equivalent Cd2+, two equivalent Tl1+, and two equivalent Sb+2.67- atoms. Both Tl–Tl bond lengths are 3.73 Å. Both Tl–Sb bond lengths are 3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Sb+2.67- atoms. There are two shorter (3.43 Å) and one longer (3.51 Å) Tl–Sbmore » bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Cd2+ and three Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Cd2+ and two equivalent Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Cd2+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å.« less

Publication Date:
Other Number(s):
mp-29741
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; Tl2(CdSb)3; Cd-Sb-Tl
OSTI Identifier:
1204209
DOI:
https://doi.org/10.17188/1204209

Citation Formats

The Materials Project. Materials Data on Tl2(CdSb)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204209.
The Materials Project. Materials Data on Tl2(CdSb)3 by Materials Project. United States. doi:https://doi.org/10.17188/1204209
The Materials Project. 2020. "Materials Data on Tl2(CdSb)3 by Materials Project". United States. doi:https://doi.org/10.17188/1204209. https://www.osti.gov/servlets/purl/1204209. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1204209,
title = {Materials Data on Tl2(CdSb)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2(CdSb)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.23 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent Tl1+ and four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdTl2Sb4 tetrahedra. Both Cd–Tl bond lengths are 3.36 Å. There are a spread of Cd–Sb bond distances ranging from 2.91–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.91–3.02 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to two equivalent Cd2+, two equivalent Tl1+, and two equivalent Sb+2.67- atoms. Both Tl–Tl bond lengths are 3.73 Å. Both Tl–Sb bond lengths are 3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Sb+2.67- atoms. There are two shorter (3.43 Å) and one longer (3.51 Å) Tl–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Cd2+ and three Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Cd2+ and two equivalent Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Cd2+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å.},
doi = {10.17188/1204209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}