Materials Data on LiGeTe2 by Materials Project
LiGeTe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–Te bond distances ranging from 2.95–3.43 Å. In the second Li1+ site, Li1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–Te bond distances ranging from 2.98–3.15 Å. In the third Li1+ site, Li1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–Te bond distances ranging from 3.05–3.25 Å. In the fourth Li1+ site, Li1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–Te bond distances ranging from 3.04–3.11 Å. There are three inequivalent Ge3+ sites. In the first 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 2.56–2.68 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.56 Å) and two longer (2.65 Å) Ge–Te bond lengths. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Ge–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Li1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeLi4Ge square pyramids. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Li1+ and two Ge3+ atoms. In the third Te2- site, Te2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded to four Li1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeLi4Ge square pyramids. In the fifth Te2- site, Te2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ge3+ atoms. In the sixth Te2- site, Te2- is bonded to four Li1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeLi4Ge square pyramids.