Title: Materials Data on CoC8(SF3)4 by Materials Project

Abstract

CoC8(SF3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoC8(SF3)4 cluster. Co2+ is bonded to five S2- atoms to form edge-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.16–2.41 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the second C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the third C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.72 Å. In the sixth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond lengthmore » is 1.69 Å. In the seventh C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the eighth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+ and one C+2.25+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and two F1- atoms. There are one shorter (2.79 Å) and one longer (3.34 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.79 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.77 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-1195784

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; CoC8(SF3)4; C-Co-F-S

OSTI Identifier:

1654160

DOI:

https://doi.org/10.17188/1654160