Materials Data on Mo17O47 by Materials Project
Mo17O47 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are nine inequivalent Mo+5.53+ sites. In the first Mo+5.53+ site, Mo+5.53+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with six MoO6 octahedra, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Mo–O bond distances ranging from 1.77–2.16 Å. In the second Mo+5.53+ site, Mo+5.53+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. In the third Mo+5.53+ site, Mo+5.53+ is bonded to seven O2- atoms to form MoO7 pentagonal bipyramids that share corners with two equivalent MoO7 pentagonal bipyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.76–2.17 Å. In the fourth Mo+5.53+ site, Mo+5.53+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with six MoO6 octahedra and an edgeedge with one MoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–40°. There are a spread of Mo–O bond distances ranging from 1.78–2.16 Å. In the fifth Mo+5.53+ site, Mo+5.53+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five MoO6 octahedra and an edgeedge with one MoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of Mo–O bond distances ranging from 1.78–2.21 Å. In the sixth Mo+5.53+ site, Mo+5.53+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of Mo–O bond distances ranging from 1.93–2.18 Å. In the seventh Mo+5.53+ site, Mo+5.53+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Mo–O bond distances ranging from 1.81–2.13 Å. In the eighth Mo+5.53+ site, Mo+5.53+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five MoO6 octahedra and an edgeedge with one MoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of Mo–O bond distances ranging from 1.78–2.16 Å. In the ninth Mo+5.53+ site, Mo+5.53+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mo–O bond distances ranging from 1.75–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.53+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo+5.53+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.53+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo+5.53+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo+5.53+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.53+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.53+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.53+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+5.53+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.53+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.53+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.53+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+5.53+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.53+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.53+ atoms.