Materials Data on Rb2ZnO2 by Materials Project

Abstract

Rb2ZnO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first 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 2.80–2.95 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.80–2.97 Å. In the third 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 2.76–2.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.38 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one RbO4 trigonal pyramid, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.06 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.87–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five Rb1+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two Zn2+ atoms.