DOI: 10.17188/1304584
title: Materials Data on Li4Mn3V3(SbO8)2 by Materials Project

description: Li4V3Mn3(SbO8)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 SbO6 octahedra, corners with four VO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.85–2.03 Å. In the third 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 1.84–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four MnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. There are three 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 SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 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 V–O bond distances ranging from 1.86–2.13 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 2.01–2.09 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 SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 2.08–2.22 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 SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 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 SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 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 VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sb–O bond distances ranging from 2.00–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Mn+2.33+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.33+ atom to form corner-sharing OLiMnV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.33+ atoms to form corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Mn+2.33+, and one Sb3+ atom to form distorted corner-sharing OLiMnVSb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+2.33+, and one Sb3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.33+ atoms to form distorted OLiMn2V tetrahedra that share corners with four OLiMn2V tetrahedra and an edgeedge with one OLiMn2Sb tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Mn+2.33+, and one Sb3+ atom.