Materials Data on Na4Ge2Te5 by Materials Project

Abstract

Na4Ge2Te5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Na–Te bond distances ranging from 3.21–3.74 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–Te bond distances ranging from 3.21–3.62 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Na–Te bond distances ranging from 3.22–3.61 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Na–Te bond distances ranging from 3.18–3.63 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Ge–Te bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.69 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the second Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–86°. In the third Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the fourth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–86°. In the fifth Te2- site, Te2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted corner and edge-sharing TeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–84°.