Materials Data on KCu4Se3 by Materials Project
KCu4Se3 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.44 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 (2.56 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 K1+ 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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