Materials Data on C3NClO by Materials Project
C3NOCl is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C3NOCl clusters. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. N3- is bonded in a 4-coordinate geometry to two equivalent C2+, one O2-, and one Cl1- atom. The N–O bond length is 3.17 Å. The N–Cl bond length is 1.94 Å. O2- is bonded in a single-bond geometry to one C2+ and one N3- atom. Cl1- is bonded in a single-bond geometry to one N3- 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:
- 1728135
- Report Number(s):
- mp-1190863
- Country of Publication:
- United States
- Language:
- English
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