Materials Data on Li11Fe(WO4)7 by Materials Project

Li11Fe(WO4)7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 1.99–2.49 Å. In the second 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 1.95–2.68 Å. In the third 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 1.96–2.61 Å. In the fourth 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 1.96–2.63 Å. In the fifth 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 1.97–2.51 Å. In the sixth 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 2.02–2.51 Å. There are five inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.24 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.38 Å. In the fourth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.81 Å. In the fifth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.22 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one W6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one W6+ atom to form distorted OLi3W tetrahedra that share a cornercorner with one OLi3W tetrahedra and an edgeedge with one OLi2FeW3 octahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three W6+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, three W6+, and one Fe3+ atom to form distorted edge-sharing OLi2FeW3 octahedra. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W6+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one W6+, and one Fe3+ atom to form distorted OLi2FeW tetrahedra that share an edgeedge with one OLi2FeW3 octahedra and an edgeedge with one OLi2FeW tetrahedra.