Materials Data on KH(CN2)3 by Materials Project
KH(CN2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KH(CN2)3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of K–N bond distances ranging from 2.79–3.25 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.33- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the third N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N+2.33- 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:
- 1285063
- Report Number(s):
- mp-696886
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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