Materials Data on Ca2MoO5 by Materials Project

Ca2MoO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.84–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mo6+ atoms.