Materials Data on Li4Nb3V3(SbO8)2 by Materials Project

Li4Nb3V3(SbO8)2 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 four VO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.93 Å) and three longer (2.06 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.93 Å) and three longer (2.04 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are three shorter (2.03 Å) and one longer (2.16 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra and edges with four equivalent NbO6 octahedra. There are a spread of V–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.67 Å. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+4.33+, and one Sb atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.33+, and one Sb atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Nb5+, and two equivalent V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Nb5+, and one V+4.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one V+4.33+, and one Sb atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+4.33+, and one Sb atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Sb atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one V+4.33+, and one Sb atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V+4.33+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+4.33+, and one Sb atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Sb atom.