Materials Data on NaC2S2N(O2F3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1738341· OSTI ID:1738341

NaN(CF3SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight ammonia molecules; sixteen fluoroform molecules; and two NaS2O4 sheets oriented in the (0, 0, 1) direction. In each NaS2O4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.92 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and 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: 1738341
• Report Number(s): mp-1195079
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-N-Na-O-S
NaC2S2N(O2F3)2
crystal structure