Materials Data on TaFeTe3 by Materials Project

Abstract

FeTaTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeTaTe3 sheet oriented in the (1, 0, 0) direction. Ta3+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. Fe3+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Fe–Te bond distances ranging from 2.59–2.62 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta3+ and three equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Fe3+ atom.