DOI: 10.17188/1738312
title: Materials Data on Li3Fe2(SiO4)2 by Materials Project

description: Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two FeO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two FeO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi trigonal pyramids.