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Title: Materials Data on Tl4Ag18Te11 by Materials Project

Abstract

Tl4Ag18Te11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.04 Å. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.02 Å. The Ag–Tl bond length is 3.60 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.15 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distancesmore » ranging from 2.96–3.02 Å. The Ag–Tl bond length is 3.56 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.95 Å) and two longer (3.00 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.54 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.20 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.04 Å. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.19 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.03 Å. The Ag–Tl bond length is 3.58 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are two shorter (2.91 Å) and two longer (3.05 Å) Ag–Te bond lengths. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.08 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.05 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.89–3.06 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.91–3.06 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.57–3.61 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent Te2- atoms. All Tl–Te bond lengths are 3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are six shorter (3.69 Å) and two longer (3.70 Å) Tl–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Ag1+ and two Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and three Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the tenth Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-531980
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tl4Ag18Te11; Ag-Te-Tl
OSTI Identifier:
1263363
DOI:
https://doi.org/10.17188/1263363

Citation Formats

The Materials Project. Materials Data on Tl4Ag18Te11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263363.
The Materials Project. Materials Data on Tl4Ag18Te11 by Materials Project. United States. doi:https://doi.org/10.17188/1263363
The Materials Project. 2020. "Materials Data on Tl4Ag18Te11 by Materials Project". United States. doi:https://doi.org/10.17188/1263363. https://www.osti.gov/servlets/purl/1263363. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1263363,
title = {Materials Data on Tl4Ag18Te11 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl4Ag18Te11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.04 Å. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.02 Å. The Ag–Tl bond length is 3.60 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.15 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.02 Å. The Ag–Tl bond length is 3.56 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.95 Å) and two longer (3.00 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.54 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.20 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.04 Å. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.19 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.03 Å. The Ag–Tl bond length is 3.58 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are two shorter (2.91 Å) and two longer (3.05 Å) Ag–Te bond lengths. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.08 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.05 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.89–3.06 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.91–3.06 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.57–3.61 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent Te2- atoms. All Tl–Te bond lengths are 3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are six shorter (3.69 Å) and two longer (3.70 Å) Tl–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Ag1+ and two Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and three Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the tenth Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms.},
doi = {10.17188/1263363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}