Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project

Abstract

Cs3KRe6C6(N3S4)2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. There are two shorter (3.16 Å) and two longer (3.75 Å) Cs–N bond lengths. There are two shorter (3.63 Å) and two longer (3.93 Å) Cs–S bond lengths. K1+ is bonded in a distorted octahedral geometry to six equivalent N3- atoms. All K–N bond lengths are 2.99 Å. Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+1.33+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Re+3.67+ atoms.