Materials Data on Cr3Te5 by Materials Project

Abstract

Cr3Te5 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Te bond lengths are 2.80 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with six equivalent CrTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one TeTe12 cuboctahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.72 Å) and three longer (2.82 Å) Cr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.57 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+3.33+ atoms. In the third Te2- site, Te2- is bonded to twelve Te2- atoms to form TeTe12 cuboctahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with twelve equivalent CrTe6 octahedra, edges with six equivalent TeTe12 cuboctahedra, faces with six equivalent TeTe12 cuboctahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Te–Te bond lengths are 3.99 Å.