DOI: 10.17188/1295423
title: Materials Data on Li9Fe5O12 by Materials Project

description: Li9Fe5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 1.83–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the third 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 1.90–2.14 Å. In the fourth 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 1.91–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, edges with six FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.22–2.26 Å. In the sixth 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 1.90–2.14 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 1.91–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the ninth 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 1.83–2.36 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with six OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with three OLi3Fe2 trigonal bipyramids, edges with four OLi3Fe3 octahedra, and an edgeedge with one OLi2Fe3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–86°. In the second O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi3Fe2 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the third O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi3Fe2 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with two OLi3Fe3 octahedra, corners with six OLi4Fe2 pentagonal pyramids, corners with three OLi3Fe2 trigonal bipyramids, edges with four OLi4Fe2 pentagonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the seventh O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with two OLi3Fe3 octahedra, corners with six OLi4Fe2 pentagonal pyramids, corners with three OLi2Fe3 trigonal bipyramids, edges with four OLi4Fe2 pentagonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the eighth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with six OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with three OLi2Fe3 trigonal bipyramids, edges with four OLi3Fe3 octahedra, and an edgeedge with one OLi2Fe3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–86°.