DOI: 10.17188/1300284
title: Materials Data on Li6Fe2P(CO4)4 by Materials Project

description: Li6Fe2P(CO4)4 crystallizes in the monoclinic C2/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 six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, edges with two FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Li–O bond distances ranging from 2.15–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, edges with two FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Li–O bond distances ranging from 2.15–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Li–O bond distances ranging from 2.16–2.35 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with four LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six LiO6 octahedra. There are two shorter (2.14 Å) and four longer (2.15 Å) Fe–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with five LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form edge-sharing OLi3P trigonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form edge-sharing OLi3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom.