Title: Materials Data on Tl2Ag16Te11 by Materials Project

Abstract

Tl2Ag16Te11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and three Te2- atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.66–2.95 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.34–3.11 Å. There are a spread of Ag–Te bond distances ranging from 2.31–3.20 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Te2- atoms. There are one shorter (2.47 Å) and one longer (2.78 Å) Ag–Te bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.13–3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.79–3.38 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and three Te2- atoms. The Ag–Agmore » bond length is 2.72 Å. There are a spread of Ag–Te bond distances ranging from 2.59–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.31 Å) and one longer (2.74 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.70–3.42 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.47 Å) and one longer (2.83 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.86–3.56 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Te bond distances ranging from 2.52–3.59 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+ and two Te2- atoms. There are one shorter (3.13 Å) and one longer (3.20 Å) Ag–Te bond lengths. In the tenth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.68 Å. There are a spread of Ag–Te bond distances ranging from 2.66–2.91 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+, one Tl3+, and three Te2- atoms. The Ag–Ag bond length is 2.87 Å. The Ag–Tl bond length is 2.59 Å. There are a spread of Ag–Te bond distances ranging from 2.58–2.94 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four Ag1+ and three Te2- atoms. There are one shorter (2.80 Å) and one longer (3.00 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.82–2.93 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.70 Å. There are a spread of Ag–Te bond distances ranging from 2.78–2.94 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.97 Å. There are a spread of Ag–Te bond distances ranging from 2.26–3.11 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, one Tl3+, and three Te2- atoms. The Ag–Tl bond length is 2.45 Å. There are a spread of Ag–Te bond distances ranging from 2.45–2.87 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four Ag1+ and three Te2- atoms. There are one shorter (2.67 Å) and one longer (2.87 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.73–2.89 Å. In the seventeenth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.14–3.06 Å. There are a spread of Ag–Te bond distances ranging from 3.03–3.68 Å. In the eighteenth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.80 Å) and one longer (3.03 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.59–3.54 Å. In the nineteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Te bond distances ranging from 2.39–3.41 Å. In the twentieth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.87 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.70 Å. In the twenty-first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.45 Å. In the twenty-second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.51–2.89 Å. In the twenty-third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Ag1+ and two Te2- atoms. There are one shorter (2.80 Å) and one longer (3.01 Å) Ag–Te bond lengths. In the twenty-fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.30 Å. There are a spread of Ag–Te bond distances ranging from 2.69–3.97 Å. In the twenty-fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.20–3.26 Å. In the twenty-sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Tl3+ and three Te2- atoms. The Ag–Tl bond length is 2.54 Å. There are a spread of Ag–Te bond distances ranging from 2.48–2.88 Å. In the twenty-seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.75 Å. There are a spread of Ag–Te bond distances ranging from 2.62–2.89 Å. In the twenty-eighth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+ and six Te2- atoms. There are a spread of Ag–Te bond distances ranging from 3.13–3.78 Å. In the twenty-ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.40–2.85 Å. In the thirtieth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.36–2.84 Å. In the thirty-first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.74–3.06 Å. In the thirty-second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Ag1+ and two Te2- atoms. There are one shorter (2.24 Å) and one longer (3.59 Å) Ag–Te bond lengths. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a distorted linear geometry to one Ag1+ and two Te2- atoms. There are one shorter (2.51 Å) and one longer (3.28 Å) Tl–Te bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to one Ag1+ and three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 2.51–3.37 Å. In the third Tl3+ site, Tl3+ is bonded in a distorted trigonal planar geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 2.63–3.27 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to one Ag1+ and two Te2- atoms. There are one shorter (2.38 Å) and one longer (3.32 Å) Tl–Te bond lengths. There are twenty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted bent 150 degrees geometry to five Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to four Ag1+ and one Tl3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to four Ag1+ and one Tl3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ag1+ and one Tl3+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ag1+ and one Tl3+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the tenth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to eight Ag1+, one Tl3+, and two Te2- atoms. There are one shorter (3.43 Å) and one longer (3.56 Å) Te–Te bond lengths. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+, one Tl3+, and one Te2- atom. In the thirteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to six Ag1+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to three Ag1+ and one Te2- atom. In the fifteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to five Ag1+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to five Ag1+ and one Tl3+ atom. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to five Ag1+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to five Ag1+ and one Tl3+ atom. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Ag1+ and one Tl3+ atom. In the twenty-first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ag1+ and one Tl3+ atom. In the twenty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to five Ag1+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Oct 25 00:00:00 EDT 2013

Other Number(s):

mp-685196

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; Tl2Ag16Te11; Ag-Te-Tl

OSTI Identifier:

1284127

DOI:

https://doi.org/10.17188/1284127