Materials Data on U2CoSe2S3 by Materials Project

Abstract

U2CoSe2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to three equivalent Se2- and five S2- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) U–Se bond lengths. There are a spread of U–S bond distances ranging from 2.65–2.92 Å. Co2+ is bonded to four equivalent Se2- and two equivalent S2- atoms to form corner-sharing CoSe4S2 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.50 Å) and two longer (2.52 Å) Co–Se bond lengths. Both Co–S bond lengths are 2.48 Å. Se2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Co2+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent U4+ atoms to form distorted edge-sharing SU4 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent U4+ and one Co2+ atom.