Materials Data on CuMoO4 by Materials Project
CuMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.13 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.11 Å. In the third Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two Cu2+ atoms.