Materials Data on SrLi2Nb2O7 by Materials Project

Abstract

Li2SrNb2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.66 Å) Li–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.84 Å) Sr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms.