Materials Data on Li2MnPO4F by Materials Project

Li2MnPO4F 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 2.06–2.41 Å. There are one shorter (2.09 Å) and one longer (2.21 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 2.05–2.31 Å. There are one shorter (2.09 Å) and one longer (2.26 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, a cornercorner with one MnO4F2 pentagonal pyramid, corners with four PO4 tetrahedra, edges with two equivalent MnO4F2 pentagonal pyramids, and a faceface with one MnO4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Li–O bond distances ranging from 2.11–2.36 Å. There are one shorter (2.16 Å) and one longer (2.20 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 2.10–2.23 Å. There are one shorter (1.99 Å) and one longer (2.46 Å) Li–F bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form distorted MnO4F2 pentagonal pyramids that share a cornercorner with one LiO4F2 octahedra, corners with two equivalent MnO4F2 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Mn–O bond distances ranging from 2.14–2.19 Å. There are one shorter (2.13 Å) and one longer (2.34 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form distorted MnO4F2 pentagonal pyramids that share corners with two equivalent MnO4F2 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO4F2 octahedra, and a faceface with one LiO4F2 octahedra. There are two shorter (2.16 Å) and two longer (2.18 Å) Mn–O bond lengths. There are one shorter (2.18 Å) and one longer (2.29 Å) Mn–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 two equivalent LiO4F2 octahedra and corners with four MnO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra and corners with four MnO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–67°. 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 to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share corners with two equivalent FLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form OLi2MnP tetrahedra that share corners with four equivalent FLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two equivalent Mn2+ atoms to form distorted FLi4Mn2 octahedra that share corners with six OLi2MnP tetrahedra and faces with two equivalent FLi4Mn2 octahedra. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Mn2+ atoms.