Materials Data on Mo13O33 by Materials Project

Abstract

Mo13O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Mo+5.08+ sites. In the first Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mo–O bond distances ranging from 1.82–2.23 Å. In the second Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mo–O bond distances ranging from 1.90–2.18 Å. In the third Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Mo–O bond distances ranging from 1.77–2.18 Å. In the fourth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of Mo–O bond distances ranging from 1.77–2.19 Å. In the fifth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Mo–O bond distances ranging from 1.78–2.19 Å. In the sixth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Mo–O bond distances ranging from 1.83–2.21 Å. In the seventh Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mo–O bond distances ranging from 1.80–2.17 Å. In the eighth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. In the ninth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Mo–O bond distances ranging from 1.80–2.21 Å. In the tenth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the eleventh Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Mo–O bond distances ranging from 1.89–2.10 Å. In the twelfth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the thirteenth Mo+5.08+ site, Mo+5.08+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Mo–O bond lengths are 1.79 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.08+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.08+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.08+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.08+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.08+ atoms.