Materials Data on NaGa3Te5 by Materials Project

Abstract

NaGa3Te5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with six NaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Na–Te bond distances ranging from 3.26–3.39 Å. In the second Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form distorted NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra and corners with twelve GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. All Na–Te bond lengths are 3.36 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ga–Te bond distances ranging from 2.66–2.73 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–77°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing TeNa2Ga2 tetrahedra. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms.