Materials Data on CI(NO)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1676285· OSTI ID:1676285

CN2N2CI2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four cyanamide molecules, and two CI2(NO3)2 clusters. In each CI2(NO3)2 cluster, C4+ is bonded in a single-bond geometry to one N1+ atom. The C–N bond length is 1.25 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one C4+ and one O2- atom. The N–O bond length is 1.31 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.36 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I1- atom. The O–I bond length is 2.17 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are a spread of O–I bond distances ranging from 1.95–2.64 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I1- atom. The O–I bond length is 2.25 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three O2- atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four O2- 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: 1676285
• Report Number(s): mp-1198908
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-I-N-O
CI(NO)3
crystal structure