Materials Data on Sc3Te4 by Materials Project

Abstract

Sc3Te4 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Sc3Te4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.04 Å) Sc–Te bond lengths. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.84 Å) and three longer (3.08 Å) Sc–Te bond lengths. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are three shorter (2.96 Å) and three longer (2.97 Å) Sc–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms. In the second Te2- site, Te2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing TeSc6 octahedra. In the third Te2- site, Te2- is bonded to six Sc+2.67+ atoms to form a mixture of distorted edge and corner-sharing TeSc6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms.