Materials Data on NbTe4Ir by Materials Project

Abstract

NbIrTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NbIrTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.67–2.94 Å. In the second Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–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 NbTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.73 Å. In the second Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent NbTe6 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 distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom.