Materials Data on Nb3AgTe4 by Materials Project
Nb3AgTe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Nb–Te bond distances ranging from 2.76–3.13 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.76–3.12 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Nb–Te bond distances ranging from 2.86–3.03 Å. Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Ag–Ag bond lengths are 2.45 Å. There are two shorter (3.02 Å) and two longer (3.04 Å) Ag–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Nb+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Nb+2.33+ and two equivalent Ag1+ atoms. In the third Te2- site, Te2- is bonded to four Nb+2.33+ atoms to form a mixture of distorted edge and corner-sharing TeNb4 trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Nb+2.33+ and two equivalent Ag1+ atoms.