Title: Materials Data on Li4SiGe3O10 by Materials Project

Abstract

Li4Ge3SiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three GeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three GeO4 tetrahedra, corners with four 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 1.93–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with four 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 1.94–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms tomore » form distorted LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with four 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 1.94–2.16 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three GeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.71–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with three LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.71–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with three LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.71–1.82 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three GeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ge4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.« less

Publication Date:

2020-05-02

Other Number(s):

mp-1222533

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Ge-Li-O-Si; Li4SiGe3O10; crystal structure

OSTI Identifier:

1739477

DOI:

https://doi.org/10.17188/1739477