Materials Data on NaZn2CdF7 by Materials Project

Abstract

NaCdZn2F7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.59 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.23–2.54 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Zn–F bond lengths are 2.05 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (2.04 Å) and four longer (2.07 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+, one Cd2+, and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing FNaZn2Cd tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Zn2+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing FNa2Cd2 tetrahedra.