Materials Data on NbTe4Os by Materials Project

Abstract

NbOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NbOsTe4 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 OsTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.71–2.95 Å. In the second Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.70–2.93 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four OsTe6 octahedra. There are a spread of Os–Te bond distances ranging from 2.68–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four OsTe6 octahedra. There are a spread of Os–Te bond distances ranging from 2.69–2.78 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 Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Os3+ 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 Os3+ atom.