Materials Data on Li10Fe3Sb7O24 by Materials Project

Abstract

Li10Fe3Sb7O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.42 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.20 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 1.96–2.69 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.51 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–72°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four SbO6 octahedra and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. There are seven inequivalent Sb+4.14+ sites. In the first Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. In the second Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Sb–O bond distances ranging from 2.11–2.45 Å. In the third Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Sb–O bond distances ranging from 1.94–2.18 Å. In the fourth Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of Sb–O bond distances ranging from 1.95–2.23 Å. In the fifth Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Sb–O bond distances ranging from 2.12–2.60 Å. In the sixth Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Sb–O bond distances ranging from 1.97–2.23 Å. In the seventh Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLiFeSb2 trigonal pyramids that share corners with two OLi2Sb2 tetrahedra, a cornercorner with one OLi2FeSb2 trigonal bipyramid, corners with two equivalent OLiFeSb2 trigonal pyramids, and an edgeedge with one OLi2FeSb2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLiFeSb2 trigonal pyramids that share corners with two OLi2FeSb tetrahedra, corners with two OLi2FeSb2 trigonal bipyramids, a cornercorner with one OLiFe2Sb trigonal pyramid, an edgeedge with one OLiFeSb2 tetrahedra, and an edgeedge with one OLi2FeSb2 trigonal bipyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+4.14+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLiFeSb2 tetrahedra that share a cornercorner with one OLi2FeSb tetrahedra, corners with two OLi2FeSb2 trigonal bipyramids, corners with four OLiFeSb2 trigonal pyramids, an edgeedge with one OLi2FeSb2 trigonal bipyramid, and an edgeedge with one OLiFeSb2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLiFeSb2 trigonal pyramids that share a cornercorner with one OLiFeSb2 tetrahedra, corners with two OLi2FeSb2 trigonal bipyramids, corners with two equivalent OLiFeSb2 trigonal pyramids, and edges with two OLi2FeSb2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+4.14+ atoms. In the seventh O2- site, O2- is bonded to two Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLi2FeSb2 trigonal bipyramids that share a cornercorner with one OLi2FeSb tetrahedra, corners with two OLiFeSb2 trigonal pyramids, and edges with two OLiFeSb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLi2FeSb2 trigonal bipyramids that share a cornercorner with one OLiFeSb2 tetrahedra, a cornercorner with one OLi2Fe2Sb trigonal bipyramid, corners with three OLiFeSb2 trigonal pyramids, an edgeedge with one OLiFeSb2 tetrahedra, an edgeedge with one OLi2Fe2Sb trigonal bipyramid, and edges with two OLiFeSb2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Sb+4.14+ atom to form distorted OLi2Fe2Sb trigonal bipyramids that share corners with two OLi2FeSb tetrahedra, a cornercorner with one OLi2FeSb2 trigonal bipyramid, a cornercorner with one OLiFeSb2 trigonal pyramid, an edgeedge with one OLi2FeSb tetrahedra, an edgeedge with one OLi2FeSb2 trigonal bipyramid, and edges with two OLiFeSb2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe3+, and two Sb+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe3+, and two Sb+4.14+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+4.14+ atom to form distorted OLiFe2Sb trigonal pyramids that share corners with four OLi2FeSb tetrahedra, a cornercorner with one OLi2FeSb2 trigonal bipyramid, a cornercorner with one OLiFeSb2 trigonal pyramid, and edges with two OLi2FeSb2 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.14+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Sb+4.14+ atom to form distorted OLi2FeSb tetrahedra that share corners with three OLi2Sb2 tetrahedra, a cornercorner with one OLi2FeSb2 trigonal bipyramid, corners with two equivalent OLiFe2Sb trigonal pyramids, and an edgeedge with one OLi2Fe2Sb trigonal bipyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one Sb+4.14+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Sb+4.14+ atoms to form distorted OLi2Sb2 tetrahedra that share corners with three OLi2FeSb tetrahedra and a cornercorner with one OLiFeSb2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one Sb+4.14+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.14+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Sb+4.14+ atom to form distorted OLi2FeSb tetrahedra that share corners with five OLi2FeSb tetrahedra, a cornercorner with one OLi2Fe2Sb trigonal bipyramid, and corners with two OLiFeSb2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.14+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb+4.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb+4.14+ atoms.