Materials Data on CdIn4TeAs4 by Materials Project

Abstract

CdIn4As4Te is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent As3- and four equivalent Te2- atoms to form CdTe4As2 octahedra that share corners with two equivalent InAs6 octahedra, corners with four equivalent CdTe4As2 octahedra, edges with four equivalent CdTe4As2 octahedra, and edges with eight equivalent InTeAs5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cd–As bond lengths are 2.95 Å. All Cd–Te bond lengths are 2.93 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five As3- and one Te2- atom to form InTeAs5 octahedra that share corners with six InTeAs5 octahedra, edges with four equivalent CdTe4As2 octahedra, and edges with eight InTeAs5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.80 Å) and four longer (2.93 Å) In–As bond lengths. The In–Te bond length is 3.07 Å. In the second In3+ site, In3+ is bonded to six As3- atoms to form InAs6 octahedra that share a cornercorner with one CdTe4As2 octahedra, corners with five InTeAs5 octahedra, and edges with twelve InTeAs5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of In–As bond distances ranging from 2.81–2.93 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and five In3+ atoms to form AsCdIn5 octahedra that share corners with six AsCdIn5 octahedra, edges with four equivalent TeCd4In2 octahedra, and edges with eight AsCdIn5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second As3- site, As3- is bonded to six In3+ atoms to form AsIn6 octahedra that share a cornercorner with one TeCd4In2 octahedra, corners with five AsCdIn5 octahedra, and edges with twelve AsCdIn5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Te2- is bonded to four equivalent Cd2+ and two equivalent In3+ atoms to form TeCd4In2 octahedra that share corners with two equivalent AsIn6 octahedra, corners with four equivalent TeCd4In2 octahedra, edges with four equivalent TeCd4In2 octahedra, and edges with eight equivalent AsCdIn5 octahedra. The corner-sharing octahedral tilt angles are 0°.