DOI: 10.17188/1663883
title: Materials Data on Na4Li4MnFe3P4(O4F)4 by Materials Project

description: Na4Li4MnFe3P4(O4F)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.82 Å. There are one shorter (2.39 Å) and one longer (2.87 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. There are one shorter (2.37 Å) and one longer (2.86 Å) Na–F bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share a cornercorner with one MnO4F2 octahedra, a cornercorner with one FeO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.05–2.42 Å. The Li–F bond length is 2.14 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 2.08–2.13 Å. The Li–F bond length is 1.88 Å. Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and edges with two equivalent FeO4F2 octahedra. All Mn–O bond lengths are 2.16 Å. Both Mn–F bond lengths are 2.21 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.12 Å) and two longer (2.15 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.19 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent FeO4F2 octahedra, and edges with two equivalent LiO4F trigonal bipyramids. There are two shorter (2.07 Å) and two longer (2.22 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.15 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent FeO4F2 octahedra, and edges with two equivalent LiO4F trigonal bipyramids. There are two shorter (2.08 Å) and two longer (2.21 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.15 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 a cornercorner with one MnO4F2 octahedra, corners with three FeO4F2 octahedra, and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO4F2 octahedra, corners with three FeO4F2 octahedra, and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Li1+, and one P5+ atom to form distorted ONa2LiP tetrahedra that share corners with three equivalent FNa2LiMnFe trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one 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 Na1+, one Li1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+, one Li1+, and two Fe2+ atoms. In the second F1- site, F1- is bonded to two Na1+, one Li1+, one Mn2+, and one Fe2+ atom to form distorted FNa2LiMnFe trigonal bipyramids that share corners with three equivalent ONa2LiP tetrahedra and corners with two equivalent FNa2LiMnFe trigonal bipyramids.