DOI: 10.17188/1698824
title: Materials Data on KLi3SiO4 by Materials Project

description: KLi3SiO4 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 2.68–3.02 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 2.68–3.10 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 three LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with six 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 1.94–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two SiO4 tetrahedra, corners with five 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 1.95–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two SiO4 tetrahedra, corners with three 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 1.95–2.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.66–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, three Li1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two K1+, three Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Si4+ atom.