Materials Data on KC2N3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276232· OSTI ID:1276232

KC2N3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.20 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms.

• 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: 1276232
• Report Number(s): mp-571394
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-K-N
KC2N3
crystal structure