Materials Data on Li10Ge(PSe6)2 by Materials Project

Abstract

Li10Ge(PSe6)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.54–2.89 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, edges with two equivalent PSe4 tetrahedra, and edges with four equivalent LiSe5 trigonal bipyramids. There are a spread of Li–Se bond distances ranging from 2.76–2.84 Å. In the third Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, edges with two equivalent GeSe4 tetrahedra, and faces with four equivalent LiSe5 trigonal bipyramids. There are a spread of Li–Se bond distances ranging from 2.77–2.93 Å. In the fourth Li1+ site, Li1+ is bonded to five Se2- atoms to form distorted LiSe5 trigonal bipyramids that share a cornercorner with one PSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, an edgeedge with one PSe4 tetrahedra, an edgeedge with one LiSe5 trigonal bipyramid, and a faceface with one LiSe6 octahedra. There are a spread of Li–Se bond distances ranging from 2.52–3.08 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with eight equivalent LiSe5 trigonal bipyramids and edges with two equivalent LiSe6 octahedra. There are two shorter (2.39 Å) and two longer (2.41 Å) Ge–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with four equivalent LiSe5 trigonal bipyramids and edges with two equivalent LiSe6 octahedra. There are two shorter (2.22 Å) and two longer (2.25 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with four LiSe6 octahedra and edges with four equivalent LiSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are two shorter (2.22 Å) and two longer (2.24 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SeLi3P trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SeLi3P trigonal pyramids.