Materials Data on Cs6U2(Cu4S5)3 by Materials Project

Cs6U2(Cu4S5)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.72 Å. U6+ is bonded in an octahedral geometry to six equivalent S2- atoms. All U–S bond lengths are 2.61 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U6+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.