Materials Data on CdMoPO6 by Materials Project
MoCdPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent CdO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MoO6 octahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Mo–O bond distances ranging from 1.74–2.14 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MoO6 octahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one MoO6 octahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Cd–O bond distances ranging from 2.27–2.44 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo5+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo5+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Cd2+, and one P5+ atom.