Materials Data on Rb2Be3Cd2F12 by Materials Project

Abstract

Rb2Be3Cd2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 3.01–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.35 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CdF6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There is three shorter (1.56 Å) and one longer (1.57 Å) Be–F bond length. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Cd–F bond lengths are 2.26 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.27 Å) Cd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Be2+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Be2+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Cd2+ atom.