DOI: 10.17188/1301296
title: Materials Data on Li4Cr3Fe5O16 by Materials Project

description: Li4Cr3Fe5O16 is Spinel-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 four CrO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.96–2.04 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 1.78–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.79–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent Cr+4.33+ sites. In the first Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CrO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.89–2.06 Å. In the second Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CrO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.93–1.99 Å. In the third Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.90–2.03 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 equivalent CrO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Cr+4.33+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr2Fe tetrahedra and edges with two OLiCrFe2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.33+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.33+, and one Fe3+ atom to form distorted corner-sharing OLiCr2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.33+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.33+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Cr+4.33+, and two Fe3+ atoms to form distorted OLiCrFe2 tetrahedra that share corners with four OLiCr2Fe tetrahedra and edges with two OLiCrFe2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+4.33+, and two Fe3+ atoms to form distorted OLiCrFe2 tetrahedra that share corners with four OLiCr2Fe tetrahedra and edges with two OLiCrFe2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+4.33+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr+4.33+, and two Fe3+ atoms to form distorted OLiCrFe2 tetrahedra that share corners with three OLiCrFe2 tetrahedra, a cornercorner with one OLiCrFe2 trigonal pyramid, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one OLiCrFe2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr+4.33+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with four OLiCrFe2 tetrahedra and edges with two OLiFe3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.33+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.33+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.33+, and two Fe3+ atoms.