Materials Data on DyThCN by Materials Project

Abstract

ThDyCN 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 DyC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.59 Å. Both Th–N bond lengths are 2.56 Å. Dy3+ is bonded to two equivalent C4- and four equivalent N3- atoms to form DyC2N4 octahedra that share corners with six equivalent DyC2N4 octahedra, edges with four equivalent DyC2N4 octahedra, and edges with eight equivalent ThC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Dy–C bond lengths are 2.56 Å. All Dy–N bond lengths are 2.59 Å. C4- is bonded to four equivalent Th4+ and two equivalent Dy3+ atoms to form CDy2Th4 octahedra that share corners with six equivalent CDy2Th4 octahedra, edges with four equivalent CDy2Th4 octahedra, and edges with eight equivalent NDy4Th2 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Th4+ and four equivalent Dy3+ atoms to form NDy4Th2 octahedra that share corners with six equivalent NDy4Th2 octahedra, edges with four equivalent NDy4Th2 octahedra, and edges with eight equivalent CDy2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.