Materials Data on TiGeTe6 by Materials Project

Abstract

TiTe5GeTe crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two GeTe ribbons oriented in the (0, 1, 0) direction and two TiTe5 ribbons oriented in the (0, 1, 0) direction. In each GeTe ribbon, Ge4+ is bonded in a 3-coordinate geometry to three equivalent Te1- atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Ge–Te bond lengths. Te1- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In each TiTe5 ribbon, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to seven Te1- atoms to form distorted face-sharing TiTe7 pentagonal bipyramids. There are three shorter (2.84 Å) and four longer (2.90 Å) Ti–Te bond lengths. In the second Ti2+ site, Ti2+ is bonded to seven Te1- atoms to form distorted face-sharing TiTe7 pentagonal bipyramids. There are three shorter (2.84 Å) and four longer (2.90 Å) Ti–Te bond lengths. There are ten inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ atoms. In the second Te1- site, Te1- is bonded in a 12-coordinate geometry to five Te1- atoms. There are a spread of Te–Te bond distances ranging from 2.94–3.64 Å. In the third Te1- site, Te1- is bonded in a distorted single-bond geometry to one Ti2+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 2.94 Å. In the fourth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ atoms. In the fifth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ atoms. In the sixth Te1- site, Te1- is bonded in a distorted single-bond geometry to one Ti2+ and two equivalent Te1- atoms. In the seventh Te1- site, Te1- is bonded in a 12-coordinate geometry to five Te1- atoms. The Te–Te bond length is 3.15 Å. In the eighth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ and one Te1- atom. In the ninth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ and one Te1- atom. In the tenth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ atoms.