Materials Data on Be3Cd2(NF6)2 by Materials Project

Abstract

Be3Cd2F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Be3Cd2F12 framework. In the Be3Cd2F12 framework, 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 14–48°. There is one shorter (1.55 Å) and three longer (1.56 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. There are three shorter (2.22 Å) and three longer (2.23 Å) Cd–F bond lengths. In the second 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 2.23 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Cd2+ atom.