Materials Data on TaTe4Ir by Materials Project

Abstract

TaIrTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaIrTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.93 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.68–2.74 Å. In the second Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ir3+ atom. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ir3+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ir3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ir3+ atoms.