Materials Data on K5LiGe2O7 by Materials Project

Abstract

K5LiGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.04 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.13 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two GeO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one GeO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, and corners with two equivalent KO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.88 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.86 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to four K1+, one Li1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Li1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Li1+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom.