Materials Data on BaSnF4 by Materials Project

Abstract

BaSnF4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.68 Å) and two longer (2.72 Å) Ba–F bond lengths. Sn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.51 Å) and six longer (2.61 Å) Sn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Ba2+ and one Sn2+ atom to form a mixture of edge and corner-sharing FBa3Sn tetrahedra. In the second F1- site, F1- is bonded to one Ba2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing FBaSn3 tetrahedra.