Materials Data on Cu4Mo5O17 by Materials Project
Cu4Mo5O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.32 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.52 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.43 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.50 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CuO4 tetrahedra, and corners with three equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.79–2.25 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one MoO6 octahedra and an edgeedge with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Cu–O bond distances ranging from 1.97–2.10 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent MoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.10 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.26 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Cu1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ and one Cu1+ atom.