Materials Data on NaCe2Se3 by Materials Project

Abstract

NaCe2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded to six Se atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.99 Å) and four longer (3.05 Å) Na–Se bond lengths. Ce is bonded to six Se atoms to form CeSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.99 Å) and four longer (3.00 Å) Ce–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.