Materials Data on SrLiNb2O6F by Materials Project

Abstract

LiSrNb2O6F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.55 Å. Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.40–2.87 Å. The Sr–F bond length is 2.72 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.55 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.81–2.16 Å. The Nb–F bond length is 2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sr2+, and two equivalent Nb5+ atoms. F1- is bonded in a 1-coordinate geometry to one Sr2+ and one Nb5+ atom.