Materials Data on SrLiTa2O6F by Materials Project

Abstract

LiSrTa2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.72 Å. Both Li–F bond lengths are 2.14 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form SrO6F2 hexagonal bipyramids that share edges with two equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. All Sr–O bond lengths are 2.66 Å. Both Sr–F bond lengths are 2.45 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. F1- is bonded to two equivalent Li1+ and two equivalent Sr2+ atoms to form corner-sharing FSr2Li2 tetrahedra.