Materials Data on Li9Mg3P4O16F3 by Materials Project

Abstract

Li9Mg3P4O16F3 is Hausmannite-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4F2 octahedra, a cornercorner with one MgO4F2 octahedra, corners with two equivalent PO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–83°. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. The Li–F bond length is 1.90 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share a cornercorner with one MgO4F2 octahedra, corners with two equivalent LiO4F2 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent MgO4F2 octahedra, and a faceface with one MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. Both Li–F bond lengths are 2.29 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share a cornercorner with one LiO4F2 octahedra, corners with two equivalent MgO4F2 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO4F2 octahedra, and a faceface with one LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–69°. There are two shorter (2.05 Å) and two longer (2.07 Å) Mg–O bond lengths. There are one shorter (2.07 Å) and one longer (2.10 Å) Mg–F bond lengths. 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 three equivalent LiO4F2 octahedra, corners with three equivalent MgO4F2 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4F2 octahedra and corners with three equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with six equivalent OLi3P tetrahedra, corners with two equivalent OLi2MgP trigonal pyramids, and an edgeedge with one OLi2MgP trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mg2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MgP trigonal pyramids. F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mg2+ atoms.