Materials Data on Er4ThCN4 by Materials Project

Abstract

ThEr4CN4 is alpha Po-derived structured and crystallizes in the tetragonal I4/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 two equivalent ErN6 octahedra, corners with four equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent ErCN5 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.48 Å. Both Th–N bond lengths are 2.58 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C4- and five N3- atoms to form ErCN5 octahedra that share corners with six ErCN5 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight ErCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Er–C bond length is 2.65 Å. There are one shorter (2.35 Å) and four longer (2.48 Å) Er–N bond lengths. In the second Er3+ site, Er3+ is bonded to six N3- atoms to form ErN6 octahedra that share a cornercorner with one ThC4N2 octahedra, corners with five ErCN5 octahedra, and edges with twelve ErCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–N bond distances ranging from 2.40–2.48 Å. C4- is bonded to four equivalent Th4+ and two equivalent Er3+ atoms to form CEr2Th4 octahedra that share corners with two equivalent NEr6 octahedra, corners with four equivalent CEr2Th4 octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight equivalent NEr5Th octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Th4+ and five Er3+ atoms to form NEr5Th octahedra that share corners with six NEr5Th octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight NEr5Th octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to six Er3+ atoms to form NEr6 octahedra that share a cornercorner with one CEr2Th4 octahedra, corners with five NEr5Th octahedra, and edges with twelve NEr5Th octahedra. The corner-sharing octahedra tilt angles range from 0–1°.