Materials Data on Sr2Ti2As2OF2 by Materials Project

Abstract

Sr2Ti2As2OF2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Sr–As bond lengths are 3.33 Å. All Sr–F bond lengths are 2.49 Å. Ti3+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ti–As bond lengths are 2.72 Å. Both Ti–O bond lengths are 2.03 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.