DOI: 10.17188/1303446
title: Materials Data on Li4Mn3V2Sb3O16 by Materials Project

description: Li4V2Mn3Sb3O16 is Hausmannite-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 VO6 octahedra, corners with four SbO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–O bond distances ranging from 2.04–2.13 Å. In the second 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 1.81–2.12 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 SbO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Li–O bond distances ranging from 1.83–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four MnO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of V–O bond distances ranging from 1.92–2.30 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.91–2.57 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 VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 2.15–2.22 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 VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.98–2.33 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 VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–O bond distances ranging from 2.11–2.33 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sb–O bond distances ranging from 2.02–2.05 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 V5+, one Mn+2.33+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one V5+, and two Sb+3.67+ atoms to form distorted OLiVSb2 trigonal pyramids that share corners with four OLiMnSb2 tetrahedra and edges with two OLiMnVSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, and two Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+2.33+, and two Sb+3.67+ atoms to form distorted OLiMnSb2 tetrahedra that share corners with four OLiMnVSb tetrahedra and corners with two equivalent OLiVSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one Sb+3.67+ atom to form distorted corner-sharing OLiMn2Sb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Mn+2.33+, and one Sb+3.67+ atom to form distorted OLiMnVSb tetrahedra that share corners with three OLiMnSb2 tetrahedra, a cornercorner with one OLiVSb2 trigonal pyramid, an edgeedge with one OLiMnVSb tetrahedra, and an edgeedge with one OLiVSb2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Mn+2.33+, and one Sb+3.67+ atom to form distorted OLiMnVSb tetrahedra that share corners with three OLiMnSb2 tetrahedra, a cornercorner with one OLiVSb2 trigonal pyramid, an edgeedge with one OLiMnVSb tetrahedra, and an edgeedge with one OLiVSb2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb+3.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.33+, and one Sb+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb+3.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.33+ atoms to form distorted corner-sharing OLiMn2V trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb+3.67+ atom.