Materials Data on V3Si3O10 by Materials Project

Abstract

V3Si3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of V–O bond distances ranging from 2.04–2.43 Å. In the second V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of V–O bond distances ranging from 1.89–2.33 Å. In the third V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of V–O bond distances ranging from 2.04–2.19 Å. In the fourth V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of V–O bond distances ranging from 2.00–2.20 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V+2.67+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.67+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.67+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+2.67+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.67+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.67+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+2.67+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+2.67+ and two Si4+ atoms.