DOI: 10.17188/1288075
title: Materials Data on LiFe3SiPO8 by Materials Project

description: LiFe3SiPO8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent SiO4 tetrahedra, corners with three equivalent PO4 tetrahedra, corners with seven FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.73 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent SiO4 tetrahedra, corners with three equivalent PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.62 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids, corners with six FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO5 trigonal bipyramids and corners with five FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing OFe3Si trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Fe2+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Fe2+, and one Si4+ atom.