Materials Data on KCBr(NO2)2 by Materials Project
KCBr(NO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one KCBr(NO2)2 cluster. K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.71 Å) K–O bond lengths. C4+ is bonded in a 1-coordinate geometry to two N1- atoms. There is one shorter (0.97 Å) and one longer (1.62 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 3-coordinate geometry to one C4+ and two O2- atoms. There is one shorter (1.34 Å) and one longer (1.49 Å) N–O bond length. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 0.99–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one N1-, and one Br5+ atom. The O–Br bond length is 2.09 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two N1- atoms. Br5+ is bonded in a single-bond geometry to one O2- atom.
- 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:
- 1270203
- Report Number(s):
- mp-558178
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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