Materials Data on CsCu4Se3 by Materials Project
CsCu4Se3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Cs–Se bond lengths are 3.66 Å. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.56 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Cu+1.25+ atoms. In the second Se2- site, Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.
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