Materials Data on Tl2CN2 by Materials Project
Tl2CN2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tl2CN2 sheet oriented in the (0, 1, -1) direction. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.60–2.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.58–2.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.59–2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Tl1+ and one C4+ atom. In the second N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra. In the third N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1275706
- Report Number(s):
- mp-570443
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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