Materials Data on LiP7 by Materials Project

Abstract

LiP7 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded to six P+0.14- atoms to form distorted LiP6 octahedra that share corners with two equivalent LiP6 octahedra and corners with eight PLiP3 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–P bond distances ranging from 2.68–2.96 Å. There are four inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent P+0.14- atoms. In the third P+0.14- site, P+0.14- is bonded to one Li1+ and three P+0.14- atoms to form distorted PLiP3 tetrahedra that share corners with two equivalent LiP6 octahedra and corners with six PLiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded to one Li1+ and three P+0.14- atoms to form distorted PLiP3 tetrahedra that share corners with two equivalent LiP6 octahedra and corners with six PLiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The P–P bond length is 2.29 Å.