Materials Data on CeThCN by Materials Project

Abstract

ThCeCN is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form ThC4N2 octahedra that share corners with six equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent CeC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.62 Å. Both Th–N bond lengths are 2.59 Å. Ce3+ is bonded to two equivalent C4- and four equivalent N3- atoms to form CeC2N4 octahedra that share corners with six equivalent CeC2N4 octahedra, edges with four equivalent CeC2N4 octahedra, and edges with eight equivalent ThC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–C bond lengths are 2.59 Å. All Ce–N bond lengths are 2.62 Å. C4- is bonded to four equivalent Th4+ and two equivalent Ce3+ atoms to form CCe2Th4 octahedra that share corners with six equivalent CCe2Th4 octahedra, edges with four equivalent CCe2Th4 octahedra, and edges with eight equivalent NCe4Th2 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Th4+ and four equivalent Ce3+ atoms to form NCe4Th2 octahedra that share corners with six equivalent NCe4Th2 octahedra, edges with four equivalent NCe4Th2 octahedra, and edges with eight equivalent CCe2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.