DOI: 10.17188/1656076
title: Materials Data on Li5Fe4(Si3O10)2 by Materials Project

description: Li5Fe4(Si3O10)2 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra, corners with three equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra, corners with three equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.75 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.21 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with five SiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.32 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.52 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two FeO5 trigonal bipyramids. 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 a cornercorner with one SiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with four FeO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. 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 three equivalent LiO4 tetrahedra, and corners with four FeO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 four FeO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two FeO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Fe+2.75+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one Si4+ atom to form distorted edge-sharing OLi2FeSi trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one Si4+ atom to form distorted OLi2FeSi tetrahedra that share corners with three equivalent OLiFe2Si tetrahedra and an edgeedge with one OLi2FeSi trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Fe+2.75+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.75+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one Si4+ atom.