Materials Data on MgSnF4 by Materials Project

Abstract

MgSnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Mg–F bond distances ranging from 1.98–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Mg–F bond distances ranging from 1.99–2.04 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.14–2.69 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.14–2.58 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Mg2+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Mg2+ and two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sn2+ atom.