Materials Data on Li4Fe3Sb5O16 by Materials Project

Li4Fe3Sb5O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the second 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 1.86–2.04 Å. In the third 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 1.88–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.15–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.11 Å. There are five inequivalent Sb+3.80+ sites. In the first Sb+3.80+ site, Sb+3.80+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the second Sb+3.80+ site, Sb+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.75 Å. In the third Sb+3.80+ site, Sb+3.80+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.09 Å. In the fourth Sb+3.80+ site, Sb+3.80+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fifth Sb+3.80+ site, Sb+3.80+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sb–O bond distances ranging from 2.08–2.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb+3.80+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+3.80+ atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent OLiFe2Sb tetrahedra and a cornercorner with one OLiFeSb2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+3.80+ atoms to form distorted corner-sharing OLiFeSb2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb+3.80+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb+3.80+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb+3.80+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+3.80+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+3.80+ atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent OLiFe2Sb tetrahedra and a cornercorner with one OLiFeSb2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+3.80+ atoms to form distorted corner-sharing OLiFeSb2 trigonal pyramids.