Materials Data on Cs4K2Cu(SiO4)2 by Materials Project

Abstract

Cs4K2Cu(SiO4)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.30 Å. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.73 Å) and four longer (2.83 Å) K–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.69 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent K1+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one K1+, and one Si4+ atom.