Title: Materials Data on NaCS(OF)3 by Materials Project

Abstract

NaCF3SO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of eight fluoroform molecules and one SO3Na sheet oriented in the (0, 0, 1) direction. In the SO3Na sheet, there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 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 2.36–2.80 Å. In the third Na1+ site, Na1+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. In the fifth 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 2.33–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There aremore » a spread of Na–O bond distances ranging from 2.42–2.76 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. In the eighth Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. There are eight inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. In the fifth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. In the sixth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the seventh S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. In the eighth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-695305

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; NaCS(OF)3; C-F-Na-O-S

OSTI Identifier:

1284818

DOI:

https://doi.org/10.17188/1284818