Materials Data on Rb5V3O10 by Materials Project
Rb5V3O10 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.21 Å. In the third Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.88–2.95 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent RbO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–46°. There are a spread of V–O bond distances ranging from 1.71–1.87 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.81 Å) V–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two V5+ atoms.