Materials Data on Li4VP2(O4F)2 by Materials Project

Abstract

Li4VP2(O4F)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.53 Å. There are one shorter (1.93 Å) and one longer (2.48 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share a cornercorner with one LiO4F2 octahedra, a cornercorner with one VO4F2 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, and an edgeedge with one VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. The Li–F bond length is 2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent VO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. There are one shorter (2.26 Å) and one longer (2.36 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, and edges with two equivalent VO4F2 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. There are one shorter (2.27 Å) and one longer (2.29 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4F2 octahedra, corners with four PO4 tetrahedra, and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 74–81°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share a cornercorner with one LiO4F2 octahedra, a cornercorner with one VO4F2 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, and an edgeedge with one VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 54–77°. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. The Li–F bond length is 2.00 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. There are one shorter (1.99 Å) and one longer (2.48 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.39 Å. There are one shorter (2.38 Å) and one longer (2.41 Å) Li–F bond lengths. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent LiO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. There is one shorter (1.91 Å) and one longer (1.94 Å) V–F bond length. In the second V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, and edges with two equivalent LiO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.87–1.99 Å. There is one shorter (1.91 Å) and one longer (1.95 Å) V–F bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4F2 octahedra, corners with two VO4F2 octahedra, and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4F2 octahedra, corners with two VO4F2 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4F2 octahedra, corners with two VO4F2 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4F2 octahedra, corners with two VO4F2 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom.