Materials Data on Rb2Cu(Cl2O)2 by Materials Project
Rb2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.42 Å) Rb–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Cu–O bond lengths are 1.76 Å. There are two shorter (2.22 Å) and two longer (2.91 Å) Cu–Cl bond lengths. O is bonded in a single-bond geometry to one Cu atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Cu atom. In the second Cl site, Cl is bonded to four equivalent Rb and one Cu atom to form a mixture of corner and edge-sharing ClRb4Cu square pyramids.