DOI: 10.17188/1679533
title: Materials Data on Li4Mn3V3(FeO8)2 by Materials Project

description: Li4V3Mn3(FeO8)2 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 three equivalent FeO6 octahedra, corners with four VO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.80–1.96 Å. In the third 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 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four MnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 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, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mn–O bond distances ranging from 1.92–2.17 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 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, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are two 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 VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 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 V5+, one Mn+2.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two V5+, and one Fe3+ atom to form distorted OLiV2Fe tetrahedra that share corners with three OLiMnV2 tetrahedra, corners with two OLiMnVFe trigonal pyramids, an edgeedge with one OLiMnVFe tetrahedra, and edges with two OLiMnVFe trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.33+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with five OLiMnV2 tetrahedra, a cornercorner with one OLiMnVFe trigonal pyramid, edges with two OLiMnVFe tetrahedra, and an edgeedge with one OLiMnVFe trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.33+ atom to form distorted OLiMnV2 tetrahedra that share corners with four OLiV2Fe tetrahedra and corners with five OLiMnV2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.33+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnVFe tetrahedra that share corners with three OLiV2Fe tetrahedra, corners with two OLiMnVFe trigonal pyramids, an edgeedge with one OLiV2Fe tetrahedra, and edges with two OLiMnVFe trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnVFe trigonal pyramids that share corners with four OLiV2Fe tetrahedra, a cornercorner with one OLiMn2V trigonal pyramid, edges with two OLiMnVFe tetrahedra, and an edgeedge with one OLiMnV2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+2.33+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnVFe trigonal pyramids that share corners with four OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, edges with two OLiMn2Fe tetrahedra, and an edgeedge with one OLiMn2V trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnVFe tetrahedra that share corners with three OLiMn2V tetrahedra, corners with two OLiMnV2 trigonal pyramids, an edgeedge with one OLiMn2Fe tetrahedra, and edges with two OLiMn2V trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.33+ atoms to form distorted OLiMn2V trigonal pyramids that share corners with five OLiV2Fe tetrahedra, a cornercorner with one OLiMnVFe trigonal pyramid, edges with two OLiMn2Fe tetrahedra, and an edgeedge with one OLiMnVFe trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one Fe3+ atom to form distorted OLiMn2Fe tetrahedra that share corners with three OLiMn2V tetrahedra, corners with two OLiMnV2 trigonal pyramids, an edgeedge with one OLiMnVFe tetrahedra, and edges with two OLiMn2V trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Fe3+ atom.