Materials Data on ErThCN by Materials Project

Abstract

ThErCN 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 ErC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.58 Å. Both Th–N bond lengths are 2.54 Å. Er3+ is bonded to two equivalent C4- and four equivalent N3- atoms to form ErC2N4 octahedra that share corners with six equivalent ErC2N4 octahedra, edges with four equivalent ErC2N4 octahedra, and edges with eight equivalent ThC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Er–C bond lengths are 2.54 Å. All Er–N bond lengths are 2.58 Å. C4- is bonded to four equivalent Th4+ and two equivalent Er3+ atoms to form CEr2Th4 octahedra that share corners with six equivalent CEr2Th4 octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight equivalent NEr4Th2 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Th4+ and four equivalent Er3+ atoms to form NEr4Th2 octahedra that share corners with six equivalent NEr4Th2 octahedra, edges with four equivalent NEr4Th2 octahedra, and edges with eight equivalent CEr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.