Materials Data on Ce3SbAs2 by Materials Project

Abstract

Ce3SbAs2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent Sb3- and four equivalent As3- atoms to form a mixture of corner and edge-sharing CeSb2As4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Sb bond lengths are 3.06 Å. All Ce–As bond lengths are 3.01 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent Sb3- and four equivalent As3- atoms to form a mixture of corner and edge-sharing CeSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both Ce–Sb bond lengths are 3.15 Å. There are two shorter (2.99 Å) and two longer (3.07 Å) Ce–As bond lengths. Sb3- is bonded to six Ce3+ atoms to form SbCe6 octahedra that share corners with two equivalent SbCe6 octahedra, corners with four equivalent AsCe6 octahedra, edges with two equivalent SbCe6 octahedra, and edges with ten equivalent AsCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. As3- is bonded to six Ce3+ atoms to form AsCe6 octahedra that share corners with two equivalent SbCe6 octahedra, corners with four equivalent AsCe6 octahedra, edges with five equivalent SbCe6 octahedra, and edges with seven equivalent AsCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.