Materials Data on Ce2Mo2C3 by Materials Project

Ce2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded to five C4- atoms to form CeC5 square pyramids that share corners with two equivalent CeC5 square pyramids, corners with seven equivalent MoC4 tetrahedra, edges with five equivalent CeC5 square pyramids, and edges with three equivalent MoC4 tetrahedra. There are a spread of Ce–C bond distances ranging from 2.47–2.62 Å. Mo3+ is bonded to four C4- atoms to form distorted MoC4 tetrahedra that share corners with seven equivalent CeC5 square pyramids, corners with three equivalent MoC4 tetrahedra, edges with three equivalent CeC5 square pyramids, and edges with two equivalent MoC4 tetrahedra. There are a spread of Mo–C bond distances ranging from 2.05–2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Ce3+ and two equivalent Mo3+ atoms to form CCe4Mo2 octahedra that share corners with six equivalent CCe3Mo3 octahedra and edges with eight CCe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. In the second C4- site, C4- is bonded to three equivalent Ce3+ and three equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CCe3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 15–31°.