DOI: 10.17188/1284179
title: Materials Data on Tl18Ag59Se39 by Materials Project

description: Ag59Tl18Se39 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twenty-three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ag–Se bond distances ranging from 2.72–3.10 Å. In the second Ag site, Ag is bonded in a 3-coordinate geometry to five Se atoms. There are a spread of Ag–Se bond distances ranging from 2.63–3.29 Å. In the third Ag site, Ag is bonded in a distorted trigonal planar geometry to one Tl and three Se atoms. The Ag–Tl bond length is 3.62 Å. There are a spread of Ag–Se bond distances ranging from 2.66–2.72 Å. In the fourth Ag site, Ag is bonded in a 2-coordinate geometry to one Tl and three Se atoms. The Ag–Tl bond length is 3.36 Å. There are a spread of Ag–Se bond distances ranging from 2.60–3.05 Å. In the fifth Ag site, Ag is bonded in a 8-coordinate geometry to two Ag, two Tl, and four Se atoms. There are one shorter (2.99 Å) and one longer (3.07 Å) Ag–Ag bond lengths. There are one shorter (3.24 Å) and one longer (3.29 Å) Ag–Tl bond lengths. There are a spread of Ag–Se bond distances ranging from 2.64–3.08 Å. In the sixth Ag site, Ag is bonded in a 2-coordinate geometry to one Tl and three Se atoms. The Ag–Tl bond length is 3.27 Å. There are a spread of Ag–Se bond distances ranging from 2.58–3.10 Å. In the seventh Ag site, Ag is bonded in a distorted trigonal planar geometry to one Tl and three Se atoms. The Ag–Tl bond length is 3.51 Å. There are a spread of Ag–Se bond distances ranging from 2.67–2.70 Å. In the eighth Ag site, Ag is bonded in a 4-coordinate geometry to one Ag, three Tl, and four Se atoms. There are a spread of Ag–Tl bond distances ranging from 3.41–3.44 Å. There are a spread of Ag–Se bond distances ranging from 2.69–3.03 Å. In the ninth Ag site, Ag is bonded in a 4-coordinate geometry to two Tl and four Se atoms. There are one shorter (3.28 Å) and one longer (3.37 Å) Ag–Tl bond lengths. There are a spread of Ag–Se bond distances ranging from 2.74–2.82 Å. In the tenth Ag site, Ag is bonded in a trigonal planar geometry to three equivalent Se atoms. All Ag–Se bond lengths are 2.65 Å. In the eleventh Ag site, Ag is bonded in a trigonal planar geometry to three equivalent Se atoms. All Ag–Se bond lengths are 2.64 Å. In the twelfth Ag site, Ag is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ag–Se bond distances ranging from 2.88–3.02 Å. In the thirteenth Ag site, Ag is bonded in a 5-coordinate geometry to one Ag and five Se atoms. There are a spread of Ag–Se bond distances ranging from 2.74–3.19 Å. In the fourteenth Ag site, Ag is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Ag–Se bond distances ranging from 2.69–3.12 Å. In the fifteenth Ag site, Ag is bonded in a 2-coordinate geometry to two Tl and four Se atoms. There are one shorter (3.24 Å) and one longer (3.41 Å) Ag–Tl bond lengths. There are a spread of Ag–Se bond distances ranging from 2.60–3.19 Å. In the sixteenth Ag site, Ag is bonded in a 2-coordinate geometry to two Tl and three Se atoms. There are one shorter (3.17 Å) and one longer (3.43 Å) Ag–Tl bond lengths. There are a spread of Ag–Se bond distances ranging from 2.56–3.25 Å. In the seventeenth Ag site, Ag is bonded in a distorted bent 150 degrees geometry to two Tl and two Se atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Ag–Tl bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) Ag–Se bond lengths. In the eighteenth Ag site, Ag is bonded in a distorted trigonal planar geometry to one Tl and three Se atoms. The Ag–Tl bond length is 3.50 Å. There are two shorter (2.69 Å) and one longer (2.76 Å) Ag–Se bond lengths. In the nineteenth Ag site, Ag is bonded in a distorted tetrahedral geometry to two Tl and four Se atoms. There are one shorter (3.27 Å) and one longer (3.60 Å) Ag–Tl bond lengths. There are a spread of Ag–Se bond distances ranging from 2.69–2.83 Å. In the twentieth Ag site, Ag is bonded in a 4-coordinate geometry to three Tl and four Se atoms. There are a spread of Ag–Tl bond distances ranging from 3.18–3.52 Å. There are a spread of Ag–Se bond distances ranging from 2.69–2.92 Å. In the twenty-first Ag site, Ag is bonded in a trigonal planar geometry to three equivalent Se atoms. All Ag–Se bond lengths are 2.66 Å. In the twenty-second Ag site, Ag is bonded in a trigonal planar geometry to three equivalent Se atoms. All Ag–Se bond lengths are 2.67 Å. In the twenty-third Ag site, Ag is bonded in a trigonal planar geometry to three equivalent Se atoms. All Ag–Se bond lengths are 2.61 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to one Se atom. The Tl–Se bond length is 3.24 Å. In the second Tl site, Tl is bonded in a 8-coordinate geometry to six Ag and two Se atoms. There are one shorter (3.30 Å) and one longer (3.35 Å) Tl–Se bond lengths. In the third Tl site, Tl is bonded in a 7-coordinate geometry to four Ag and three Se atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.33 Å. In the fourth Tl site, Tl is bonded in a 1-coordinate geometry to five Ag and three Se atoms. There are a spread of Tl–Se bond distances ranging from 3.28–3.40 Å. In the fifth Tl site, Tl is bonded in a 6-coordinate geometry to five Ag and one Se atom. The Tl–Se bond length is 3.32 Å. In the sixth Tl site, Tl is bonded in a 4-coordinate geometry to three Ag and one Se atom. The Tl–Se bond length is 3.24 Å. There are fifteen inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to six Ag atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Ag atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to seven Ag atoms. In the fourth Se site, Se is bonded in a 8-coordinate geometry to six Ag and two Tl atoms. In the fifth Se site, Se is bonded in a 3-coordinate geometry to six Ag atoms. In the sixth Se site, Se is bonded in a 6-coordinate geometry to four Ag and two Tl atoms. In the seventh Se site, Se is bonded in a 5-coordinate geometry to five Ag atoms. In the eighth Se site, Se is bonded in a 5-coordinate geometry to four Ag and two Tl atoms. In the ninth Se site, Se is bonded in a 3-coordinate geometry to six Ag atoms. In the tenth Se site, Se is bonded in a 3-coordinate geometry to five Ag and one Tl atom. In the eleventh Se site, Se is bonded in a 6-coordinate geometry to six Ag atoms. In the twelfth Se site, Se is bonded in a 8-coordinate geometry to eight Ag atoms. In the thirteenth Se site, Se is bonded in a 6-coordinate geometry to four Ag and two Tl atoms. In the fourteenth Se site, Se is bonded in a 5-coordinate geometry to five Ag and two Tl atoms. In the fifteenth Se site, Se is bonded in a 5-coordinate geometry to five Ag atoms.