DOI: 10.17188/1746069
title: Materials Data on Li2Fe5Si5O16 by Materials Project

description: Li2Fe5Si5O16 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent FeO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share a cornercorner with one FeO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.30 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.33 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two LiO4 tetrahedra, corners with four FeO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two LiO4 tetrahedra, corners with four FeO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.74 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, corners with three FeO4 tetrahedra, and corners with two equivalent FeO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with five FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two Si4+ atoms.