Materials Data on CSN2OF2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1280807· OSTI ID:1280807

CNC3N4SOF2(NS(O)F2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5-triazine molecules; six C3N4SOF2 clusters; and eighteen NS(O)F2 clusters. In two of the C3N4SOF2 clusters, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. Both C–N bond lengths are 1.34 Å. In the second C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. Both C–N bond lengths are 1.34 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to three N1+ atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the fourth N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 1.49 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.58 Å) and one longer (1.59 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In four of the C3N4SOF2 clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to three N1+ atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1+ atoms. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two equivalent C4+ atoms. Both N–C bond lengths are 1.34 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 1.49 Å. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. In the fourth N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. The N–C bond length is 1.34 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.58 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In each NS(O)F2 cluster, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.49 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.58 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- 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: 1280807
• Report Number(s): mp-648193
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-N-O-S
CSN2OF2
crystal structure