Materials Data on RbCu4Se3 by Materials Project

Abstract

RbCu4Se3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.58 Å. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.55 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Cu+1.25+ atoms.