Materials Data on TiSn6F16 by Materials Project

Abstract

TiSn6F16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.89–1.91 Å. There are three inequivalent Sn2+ sites. In the first 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 2.13–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.21 Å. In the third 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 2.19–2.38 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms.