Materials Data on Li2MnV3O8 by Materials Project

Abstract

Li2V3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are one shorter (2.00 Å) and three longer (2.04 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six VO6 octahedra. There are three shorter (2.14 Å) and three longer (2.23 Å) Li–O bond lengths. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are three shorter (2.05 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are three shorter (2.05 Å) and one longer (2.06 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent OMnV3 tetrahedra, corners with ten OLi2V2 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two OMnV3 tetrahedra, corners with ten OLiV3 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with three OMnV3 tetrahedra, corners with nine OLi2V2 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share a cornercorner with one OMnV3 tetrahedra, corners with eleven OLi2V2 trigonal pyramids, an edgeedge with one OMnV3 tetrahedra, and edges with two OLiMnV2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three V4+ and one Mn2+ atom to form distorted OMnV3 tetrahedra that share corners with twelve OLi2V2 trigonal pyramids and edges with three OLiMnV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share a cornercorner with one OMnV3 tetrahedra, corners with eleven OLi2V2 trigonal pyramids, an edgeedge with one OMnV3 tetrahedra, and edges with two OLiMnV2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share a cornercorner with one OMnV3 tetrahedra, corners with eleven OLi2V2 trigonal pyramids, an edgeedge with one OMnV3 tetrahedra, and edges with two OLiMnV2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent OMnV3 tetrahedra, corners with ten OLi2V2 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with three equivalent OMnV3 tetrahedra, corners with nine OLi2V2 trigonal pyramids, and edges with three equivalent OLi2V2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two OMnV3 tetrahedra, corners with ten OLi2V2 trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share a cornercorner with one OMnV3 tetrahedra, corners with eleven OLi2V2 trigonal pyramids, an edgeedge with one OMnV3 tetrahedra, and edges with two equivalent OLiMnV2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three equivalent V4+ and one Mn2+ atom to form distorted OMnV3 tetrahedra that share corners with twelve OLi2V2 trigonal pyramids and edges with three equivalent OLiMnV2 trigonal pyramids.