Materials Data on Ce5Sb4As by Materials Project

Abstract

Ce5Sb4As is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ce–Sb bond distances ranging from 3.14–3.17 Å. In the second Ce3+ site, Ce3+ is bonded to five Sb3- and one As3- atom to form CeSb5As octahedra that share corners with six CeSb6 octahedra and edges with twelve CeSb5As octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (3.15 Å) and one longer (3.22 Å) Ce–Sb bond lengths. The Ce–As bond length is 2.99 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent Sb3- and four equivalent As3- atoms to form CeSb2As4 octahedra that share corners with six CeSb6 octahedra and edges with twelve CeSb5As octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Sb bond lengths are 3.12 Å. All Ce–As bond lengths are 3.15 Å. In the fourth Ce3+ site, Ce3+ is bonded to six Sb3- atoms to form CeSb6 octahedra that share corners with six CeSb5As octahedra and edges with twelve CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ce–Sb bond distances ranging from 3.14–3.17 Å. In the fifth Ce3+ site, Ce3+ is bonded to five Sb3- and one As3- atom to form CeSb5As octahedra that share corners with six CeSb5As octahedra and edges with twelve CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (3.15 Å) and one longer (3.22 Å) Ce–Sb bond lengths. The Ce–As bond length is 2.99 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Ce3+ atoms to form SbCe6 octahedra that share corners with six SbCe6 octahedra, edges with four equivalent AsCe6 octahedra, and edges with eight SbCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Sb3- site, Sb3- is bonded to six Ce3+ atoms to form SbCe6 octahedra that share a cornercorner with one AsCe6 octahedra, corners with five SbCe6 octahedra, and edges with twelve SbCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 four equivalent AsCe6 octahedra, and edges with eight equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.