Materials Data on Ta4SiTe4 by Materials Project

Abstract

Ta4SiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4SiTe4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted edge, face, and corner-sharing TaSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. Both Ta–Si bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.94 Å) Ta–Te bond lengths. In the second Ta3+ site, Ta3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted edge, face, and corner-sharing TaSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. Both Ta–Si bond lengths are 2.61 Å. There are two shorter (2.86 Å) and two longer (2.94 Å) Ta–Te bond lengths. Si4- is bonded in a 10-coordinate geometry to eight Ta3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.42 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ta3+ atoms.