Materials Data on Ce2(AgSb)3 by Materials Project

Abstract

Ce2(AgSb)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a linear geometry to one Ag1+ and one Sb3- atom. The Ce–Ag bond length is 3.03 Å. The Ce–Sb bond length is 3.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one Ce3+, four equivalent Ag1+, and one Sb3- atom to form distorted AgCeAg4Sb octahedra that share a cornercorner with one SbCeAgSb4 octahedra, corners with five equivalent AgCeAg4Sb octahedra, edges with four equivalent AgCeAg4Sb octahedra, and edges with four equivalent SbAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Ag bond lengths are 3.02 Å. The Ag–Sb bond length is 2.81 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Ag1+ and two equivalent Sb3- atoms to form AgAg4Sb2 octahedra that share corners with four equivalent AgAg4Sb2 octahedra, edges with four equivalent AgAg4Sb2 octahedra, and edges with eight equivalent SbCeAgSb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Ag bond lengths are 3.02 Å. Both Ag–Sb bond lengths are 2.73 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to one Ce3+, one Ag1+, and four equivalent Sb3- atoms to form distorted SbCeAgSb4 octahedra that share a cornercorner with one AgCeAg4Sb octahedra, corners with five equivalent SbCeAgSb4 octahedra, edges with four equivalent AgAg4Sb2 octahedra, and edges with four equivalent SbCeAgSb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.02 Å. In the second Sb3- site, Sb3- is bonded to two equivalent Ag1+ and four equivalent Sb3- atoms to form SbAg2Sb4 octahedra that share corners with four equivalent SbAg2Sb4 octahedra, edges with four equivalent SbAg2Sb4 octahedra, and edges with eight equivalent AgCeAg4Sb octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.02 Å.