Materials Data on Cs2UC2S2(NO2)4 by Materials Project

Abstract

Cs2UC2S2(NO2)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent S2- and six O2- atoms. There are two shorter (3.67 Å) and two longer (3.77 Å) Cs–S bond lengths. There are a spread of Cs–O bond distances ranging from 3.24–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to two equivalent S2- and seven O2- atoms. Both Cs–S bond lengths are 4.02 Å. There are a spread of Cs–O bond distances ranging from 3.28–3.73 Å. U6+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) U–O bond length. C4+ is bonded in a distorted linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 1-coordinate geometry to three Cs1+ and one C4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one N1+ atom.