Materials Data on TlAg(CN)2 by Materials Project
AgTl(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.09 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two C2+ and one N3- atom. Both Ag–C bond lengths are 2.08 Å. The Ag–N bond length is 3.10 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.08 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.91–3.50 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Tl–N bond distances ranging from 2.82–3.08 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Ag1+, two Tl1+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1278078
- Report Number(s):
- mp-621981
- Country of Publication:
- United States
- Language:
- English
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