Materials Data on Li3P7 by Materials Project

Abstract

Li3P7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five P+0.43- atoms. There are a spread of Li–P bond distances ranging from 2.64–2.99 Å. In the second Li1+ site, Li1+ is bonded to five P+0.43- atoms to form distorted LiP5 tetrahedra that share corners with three equivalent PLiP3 tetrahedra, a cornercorner with one LiP5 trigonal bipyramid, and an edgeedge with one LiP5 trigonal bipyramid. There are a spread of Li–P bond distances ranging from 2.53–3.09 Å. In the third Li1+ site, Li1+ is bonded to five P+0.43- atoms to form distorted LiP5 trigonal bipyramids that share a cornercorner with one LiP5 tetrahedra, a cornercorner with one PLiP3 tetrahedra, corners with two equivalent PLi3P2 trigonal bipyramids, and an edgeedge with one LiP5 tetrahedra. There are a spread of Li–P bond distances ranging from 2.60–2.97 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 2-coordinate geometry to three Li1+ and two P+0.43- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to three Li1+ and two P+0.43- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to one Li1+ and three P+0.43- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP5 tetrahedra, a cornercorner with one LiP5 trigonal bipyramid, and a cornercorner with one PLi3P2 trigonal bipyramid. The P–P bond length is 2.18 Å. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Li1+ and three P+0.43- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–P bond lengths. In the fifth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to two Li1+ and three P+0.43- atoms. The P–P bond length is 2.25 Å. In the sixth P+0.43- site, P+0.43- is bonded in a 1-coordinate geometry to one Li1+ and three P+0.43- atoms. The P–P bond length is 2.16 Å. In the seventh P+0.43- site, P+0.43- is bonded to three Li1+ and two P+0.43- atoms to form distorted PLi3P2 trigonal bipyramids that share a cornercorner with one PLiP3 tetrahedra and corners with two equivalent LiP5 trigonal bipyramids.