Materials Data on LiGa3Te5 by Materials Project

Abstract

LiGa3Te5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te2- atoms to form distorted LiTe6 octahedra that share corners with four equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Li–Te bond distances ranging from 3.01–3.42 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Li–Te bond lengths are 2.86 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms.