Materials Data on Li5P2N5 by Materials Project

Abstract

Li5P2N5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.15 Å) and one longer (2.21 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four PN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (1.93 Å) and two longer (2.10 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with six LiN6 octahedra and edges with six PN4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–N bond distances ranging from 2.22–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with six LiN6 octahedra and edges with six PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Li–N bond distances ranging from 2.18–2.22 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is one shorter (1.90 Å) and two longer (2.08 Å) Li–N bond length. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.13 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with three PN4 tetrahedra, and edges with three LiN6 octahedra. There are a spread of P–N bond distances ranging from 1.60–1.69 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with three PN4 tetrahedra, and edges with three LiN6 octahedra. There are a spread of P–N bond distances ranging from 1.60–1.69 Å. In the third P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with three PN4 tetrahedra, and edges with three LiN6 octahedra. There is one shorter (1.61 Å) and three longer (1.68 Å) P–N bond length. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to three Li1+ and two P5+ atoms to form a mixture of distorted edge and corner-sharing NLi3P2 trigonal bipyramids. In the second N3- site, N3- is bonded to three Li1+ and two P5+ atoms to form a mixture of distorted edge and corner-sharing NLi3P2 trigonal bipyramids. In the third N3- site, N3- is bonded to three Li1+ and two equivalent P5+ atoms to form a mixture of distorted edge and corner-sharing NLi3P2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the fifth N3- site, N3- is bonded to three Li1+ and two P5+ atoms to form a mixture of distorted edge and corner-sharing NLi3P2 trigonal bipyramids. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.