DOI: 10.17188/1304609
title: Materials Data on Li4Mn3Cr3(WO8)2 by Materials Project

description: Li4Cr3Mn3(WO8)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 WO6 octahedra, corners with four CrO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.82–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four MnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of W–O bond distances ranging from 1.88–2.07 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.98–2.13 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.98–2.12 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–O bond distances ranging from 1.96–2.14 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 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 W6+, one Cr+3.33+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two Cr+3.33+ atoms to form distorted OLiCr2W tetrahedra that share corners with four OLiMnCr2 tetrahedra, a cornercorner with one OLiMn2Cr trigonal pyramid, and edges with three OLiMnCrW tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Cr+3.33+, and one Mn2+ atom to form distorted OLiMnCr2 tetrahedra that share corners with four OLiMnCr2 tetrahedra, corners with two OLiMnCrW trigonal pyramids, and edges with three OLiMnCrW tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+3.33+, and one Mn2+ atom to form corner-sharing OLiMnCr2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+3.33+, and two Mn2+ atoms to form OLiMn2Cr tetrahedra that share corners with two equivalent OLiMn2W tetrahedra and corners with seven OLiMnCrW trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Cr+3.33+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one W6+, one Cr+3.33+, and one Mn2+ atom to form distorted OLiMnCrW tetrahedra that share corners with four OLiCr2W tetrahedra, a cornercorner with one OLiMn2Cr trigonal pyramid, and edges with three OLiMnCrW tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one W6+, one Cr+3.33+, and one Mn2+ atom to form distorted OLiMnCrW tetrahedra that share corners with four OLiCr2W tetrahedra, a cornercorner with one OLiMn2Cr trigonal pyramid, and edges with three OLiMnCrW tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one W6+, one Cr+3.33+, and one Mn2+ atom to form distorted OLiMnCrW trigonal pyramids that share corners with four OLiMnCr2 tetrahedra, a cornercorner with one OLiMnCrW trigonal pyramid, an edgeedge with one OLiMn2W tetrahedra, and edges with two OLiMn2Cr trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one W6+, one Cr+3.33+, and one Mn2+ atom to form distorted OLiMnCrW trigonal pyramids that share corners with four OLiMnCr2 tetrahedra, a cornercorner with one OLiMnCrW trigonal pyramid, an edgeedge with one OLiMn2W tetrahedra, and edges with two OLiMn2Cr trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr+3.33+, and two Mn2+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with six OLiCr2W tetrahedra, an edgeedge with one OLiMn2W tetrahedra, and edges with two OLiMnCrW trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Cr+3.33+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one W6+, and two Mn2+ atoms to form distorted OLiMn2W tetrahedra that share corners with three OLiMnCr2 tetrahedra, corners with two OLiMnCrW trigonal pyramids, and edges with three OLiMn2Cr trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Cr+3.33+, and one Mn2+ atom.