Materials Data on BiC3S3(NO)9 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685176· OSTI ID:1685176

(CN2S)2CBiN5SO9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight sulfanylcyanamide molecules and four CBiN5SO9 clusters. In each CBiN5SO9 cluster, C4+ is bonded in a linear geometry to two N1+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. Bi3+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Bi–S bond length is 3.30 Å. There are a spread of Bi–O bond distances ranging from 2.20–2.61 Å. There are five inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the third N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.43 Å. In the fourth N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.34 Å. In the fifth N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.35 Å. S2- is bonded in a single-bond geometry to one Bi3+ and one N1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ 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 single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one N1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Bi3+ and one N1+ 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: 1685176
• Report Number(s): mp-1200048
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-C-N-O-S
BiC3S3(NO)9
crystal structure