Materials Data on Li4Ge9O20 by Materials Project

Abstract

Li4Ge9O20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.63 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.86–2.02 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.76 Å) and two longer (1.78 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share a cornercorner with one GeO6 octahedra, corners with three GeO4 tetrahedra, and an edgeedge with one GeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ge–O bond distances ranging from 1.78–2.27 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with two equivalent GeO4 tetrahedra, and corners with two equivalent GeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ge4+ atoms to form distorted edge-sharing OLi2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ge4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.