Materials Data on NbV3O8 by Materials Project
NbV3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six VO6 octahedra and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms.