Materials Data on Cd4InTe4As by Materials Project

Abstract

Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share a cornercorner with one InTe2As4 octahedra, corners with five CdTe6 octahedra, and edges with twelve CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cd–Te bond distances ranging from 3.02–3.05 Å. In the third Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In3+ is bonded to four equivalent As3- and two Te2- atoms to form InTe2As4 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent InTe2As4 octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedral tilt angles are 0°. All In–As bond lengths are 3.03 Å. Both In–Te bond lengths are 3.06 Å. As3- is bonded to two Cd2+ and four equivalent In3+ atoms to form AsCd2In4 octahedra that share corners with two equivalent TeCd6 octahedra, corners with four equivalent AsCd2In4 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd5In octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cd2+ atoms to form TeCd6 octahedra that share a cornercorner with one AsCd2In4 octahedra, corners with five TeCd6 octahedra, and edges with twelve TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Te–Cd bond length is 3.05 Å. In the third Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.