Materials Data on Ce3MoO7 by Materials Project

Abstract

Ce3MoO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three CeO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Ce–O bond distances ranging from 2.25–2.57 Å. In the second Ce3+ site, Ce3+ is bonded to seven O2- atoms to form CeO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three CeO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ce–O bond distances ranging from 2.26–2.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.76 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four CeO7 pentagonal bipyramids, and edges with four CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ce3+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Mo5+ atom. In the third O2- site, O2- is bonded to three Ce3+ and one Mo5+ atom to form a mixture of distorted corner and edge-sharing OCe3Mo tetrahedra. In the fourth O2- site, O2- is bonded to three Ce3+ and one Mo5+ atom to form distorted OCe3Mo tetrahedra that share corners with four OCe4 tetrahedra and edges with four OCe3Mo tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded to four Ce3+ atoms to form OCe4 tetrahedra that share corners with ten OCe3Mo tetrahedra and edges with three OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.