Materials Data on Li2VPO4F by Materials Project
Li2VPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. There are one shorter (2.16 Å) and one longer (2.41 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. There are one shorter (2.11 Å) and one longer (2.43 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. There are one shorter (2.24 Å) and one longer (2.41 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are one shorter (2.00 Å) and one longer (2.56 Å) Li–F bond lengths. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 2.13–2.24 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) V–F bond lengths. In the second V2+ site, V2+ is bonded to four O2- and two equivalent F1- atoms to form distorted VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–O bond distances ranging from 2.14–2.26 Å. Both V–F bond lengths are 2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one V2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms.