DOI: 10.17188/1296248
title: Materials Data on Li4Mn2V3Sb3O16 by Materials Project

description: Li4V3Mn2Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 MnO6 octahedra, corners with four SbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.99–2.31 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 1.78–2.07 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 1.85–1.95 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 five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. There are two 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 MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.13 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.57 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 2.15–2.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Sb3+ atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent OLiMnV2 tetrahedra, corners with six OLiMnVSb trigonal pyramids, and an edgeedge with one OLiMnV2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one V5+, one Mn2+, and one Sb3+ atom to form distorted OLiMnVSb tetrahedra that share a cornercorner with one OLiMnVSb tetrahedra, corners with four OLiMnV2 trigonal pyramids, and an edgeedge with one OLiMnVSb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, and two equivalent Sb3+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with four OLiMnV2 tetrahedra, corners with two equivalent OLiMnVSb trigonal pyramids, and an edgeedge with one OLiV2Sb tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, one V5+, one Mn2+, and one Sb3+ atom to form distorted OLiMnVSb trigonal pyramids that share corners with three OLiMnV2 tetrahedra, corners with four OLiMnV2 trigonal pyramids, an edgeedge with one OLiMnV2 tetrahedra, and an edgeedge with one OLiMnVSb trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Sb3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Mn2+, and one Sb3+ atom to form distorted OLiMnVSb trigonal pyramids that share corners with five OLiMnV2 tetrahedra, corners with three OLiMnVSb trigonal pyramids, and an edgeedge with one OLiMnVSb trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent OLiV2Sb tetrahedra, corners with six OLiMnV2 trigonal pyramids, and edges with two equivalent OLiMnVSb trigonal pyramids.