Materials Data on SrLi2Nb2O7 by Materials Project
Li2SrNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.13 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Sr2+, and two equivalent 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 to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms.