Materials Data on U6Cu2S13 by Materials Project

Abstract

U6Cu2S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.68–2.89 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.69–2.91 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.75–2.88 Å. Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.18–2.24 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to six U4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.