Materials Data on Rb4CO4 by Materials Project

Abstract

Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO5 trigonal bipyramids, an edgeedge with one CO4 tetrahedra, and a faceface with one CO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.67–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.24 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.12 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share an edgeedge with one RbO5 trigonal bipyramid and a faceface with one RbO5 trigonal bipyramid. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Rb1+ and one C4+ atom.