Materials Data on Li2MnV3O8 by Materials Project

Abstract

Li2V3MnO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with five VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are three shorter (2.02 Å) and two longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two VO6 octahedra, corners with two equivalent LiO5 square pyramids, an edgeedge with one MnO6 octahedra, edges with six VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with two VO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of V–O bond distances ranging from 1.79–2.14 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one MnO6 octahedra, edges with three VO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of V–O bond distances ranging from 1.68–2.18 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of V–O bond distances ranging from 1.86–2.21 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two VO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with five VO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Mn–O bond distances ranging from 2.04–2.39 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V4+ atoms to form OLi2V3 square pyramids that share corners with three OLi2V3 square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, edges with three OLiMnV3 square pyramids, and edges with five OLiMn2V2 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+, two V4+, and two equivalent Mn2+ atoms to form distorted OLiMn2V2 trigonal bipyramids that share a cornercorner with one OLi2MnV2 square pyramid, corners with three OLiMn2V2 trigonal bipyramids, edges with five OLi2V3 square pyramids, and edges with three OLi2V3 trigonal bipyramids. In the third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V4+ atoms to form OLi2V3 trigonal bipyramids that share corners with two OLi2V3 square pyramids, corners with two equivalent OLi2V3 trigonal bipyramids, edges with six OLi2V3 square pyramids, and edges with two OLiMn2V2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two V4+, and one Mn2+ atom to form OLi2MnV2 trigonal bipyramids that share a cornercorner with one OLi2MnV2 square pyramid, corners with three OLiMn2V2 trigonal bipyramids, edges with five OLi2V3 square pyramids, and edges with three OLiMn2V2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, three V4+, and one Mn2+ atom to form distorted OLiMnV3 square pyramids that share corners with three OLi2V3 square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, edges with three OLi2V3 square pyramids, and edges with five OLiMn2V2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, two equivalent V4+, and one Mn2+ atom to form OLi2MnV2 square pyramids that share corners with two equivalent OLi2MnV2 square pyramids, corners with two OLiMn2V2 trigonal bipyramids, edges with two OLi2V3 square pyramids, and edges with six OLiMn2V2 trigonal bipyramids.