DOI: 10.17188/1300267
title: Materials Data on Li6MnFe3(PO4)6 by Materials Project

description: Li6MnFe3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.59 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.54 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.27 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are six 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 MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom.