Materials Data on NaTe by Materials Project

Abstract

NaTe crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are a spread of Na–Te bond distances ranging from 3.08–3.59 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Na–Te bond distances ranging from 3.16–3.74 Å. In the third Na1+ site, Na1+ is bonded to six Te1- atoms to form a mixture of distorted face and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. There are a spread of Na–Te bond distances ranging from 3.16–3.44 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Te1- atoms. There are one shorter (2.89 Å) and one longer (3.49 Å) Te–Te bond lengths. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to six Na1+ atoms. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to five Na1+ and two equivalent Te1- atoms. In the fourth Te1- site, Te1- is bonded in a 8-coordinate geometry to eight Na1+ atoms.