Materials Data on Rb2CuH4(Cl2O)2 by Materials Project

Abstract

Rb2CuH4(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Rb–Cl bond lengths are 3.45 Å. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.98 Å. Both Cu–Cl bond lengths are 2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four equivalent Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Cu2+ atom.