Materials Data on Na4Ge2Se5 by Materials Project

Abstract

Na4Ge2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–Se bond distances ranging from 3.06–3.21 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Na–Se bond distances ranging from 3.00–3.27 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Na–Se bond distances ranging from 3.04–3.21 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (3.12 Å) and two longer (3.16 Å) Na–Se bond lengths. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Na–Se bond distances ranging from 2.96–3.26 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.49 Å) Ge–Se bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.48 Å) Ge–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second Se2- site, Se2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted edge and corner-sharing SeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. In the third Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–87°. In the fifth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–87°.