Materials Data on KCN by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685791· OSTI ID:1685791

KCN crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.96–3.19 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.33 Å. In the fourth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.93–3.21 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to 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 four K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ 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: 1685791
• Report Number(s): mp-1223490
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-K-N
KCN
crystal structure