Materials Data on Li4Nb(P2O7)2 by Materials Project

Abstract

Li4Nb(P2O7)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. Nb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.22 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb4+ and one P5+ atom.