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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KLi3GeO4 by Materials Project

KLi3GeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.18 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.24 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two GeO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two GeO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.28 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 corners with eight LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two K1+, three Li1+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5LiGe2O7 by Materials Project

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.

36 MATERIALS SCIENCE↗