Materials Data on Sr2Li2Nb3O10 by Materials Project

Abstract

Li2Sr2Nb3O10 crystallizes in the orthorhombic Fmm2 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 2.09–2.68 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.04 Å. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+4.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and two equivalent Nb+4.67+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiNb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids.