DOI: 10.17188/1715094
title: Materials Data on Li4V3Fe5O16 by Materials Project

description: Li4V3Fe5O16 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 five VO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 1.96–2.03 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 1.79–1.99 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 1.79–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.87–2.11 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.89–2.04 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 FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 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 four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–O bond distances ranging from 2.02–2.17 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 three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 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, an edgeedge with one FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 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 V+4.33+, and two Fe3+ atoms. In the second 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 third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Fe3+ atoms to form distorted OLiVFe2 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and corners with four OLiVFe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Fe3+ atom to form distorted OLiV2Fe tetrahedra that share corners with four OLiVFe2 tetrahedra and corners with two equivalent OLiV2Fe trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Fe3+ atoms to form distorted OLiVFe2 trigonal pyramids that share corners with three OLiFe3 tetrahedra, a cornercorner with one OLiVFe2 trigonal pyramid, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one OLiVFe2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Fe3+ atoms to form distorted OLiVFe2 trigonal pyramids that share corners with three OLiFe3 tetrahedra, a cornercorner with one OLiVFe2 trigonal pyramid, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one OLiVFe2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Fe3+ atoms to form distorted OLiVFe2 tetrahedra that share corners with three OLiV2Fe tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, an edgeedge with one OLiVFe2 tetrahedra, and an edgeedge with one OLiV2Fe trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Fe3+ atoms to form distorted OLiVFe2 tetrahedra that share corners with three OLiV2Fe tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, an edgeedge with one OLiVFe2 tetrahedra, and an edgeedge with one OLiV2Fe trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Fe3+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with four OLiV2Fe tetrahedra and edges with two OLiVFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Fe3+ atoms.