Materials Data on V9O22 by Materials Project

Abstract

V9O22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+4.89+ sites. In the first V+4.89+ site, V+4.89+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three VO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of V–O bond distances ranging from 1.69–2.24 Å. In the second V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V+4.89+ site, V+4.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.33 Å. In the fourth V+4.89+ site, V+4.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.36 Å. In the fifth V+4.89+ site, V+4.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.36 Å. In the sixth V+4.89+ site, V+4.89+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three VO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the seventh V+4.89+ site, V+4.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.33 Å. In the eighth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. In the ninth V+4.89+ site, V+4.89+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of V–O bond distances ranging from 1.72–2.01 Å. In the tenth V+4.89+ site, V+4.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.31 Å. In the eleventh V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the twelfth V+4.89+ site, V+4.89+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three VO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of V–O bond distances ranging from 1.68–2.24 Å. In the thirteenth V+4.89+ site, V+4.89+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra, a cornercorner with one VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of V–O bond distances ranging from 1.75–2.20 Å. In the fourteenth V+4.89+ site, V+4.89+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra, a cornercorner with one VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of V–O bond distances ranging from 1.75–2.20 Å. In the fifteenth V+4.89+ site, V+4.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.30 Å. In the sixteenth V+4.89+ site, V+4.89+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. In the seventeenth V+4.89+ site, V+4.89+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three VO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of V–O bond distances ranging from 1.68–2.24 Å. In the eighteenth V+4.89+ site, V+4.89+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of V–O bond distances ranging from 1.72–2.02 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two V+4.89+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.89+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.89+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.89+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to two V+4.89+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.89+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two V+4.89+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one V+4.89+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.89+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.89+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.89+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.89+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.89+ atoms. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.89+ atoms. In the forty-fourth O2- site, O2- is bonded in a water-like geometry to two V+4.89+ atoms.