DOI: 10.17188/1287128
title: Materials Data on CsKNaLi13(SiO4)4 by Materials Project

description: CsKNaLi13(SiO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.10 Å. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.82 Å. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.54–2.61 Å. There are fourteen inequivalent Li1+ sites. In the first 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 1.89–2.34 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 1.86–2.23 Å. In the third 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 1.91–2.28 Å. In the fourth 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 1.91–2.31 Å. In the fifth 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 1.91–2.30 Å. In the sixth 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 1.90–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.20 Å. In the eighth 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 1.85–2.29 Å. In the ninth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.91 Å. In the tenth 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 1.90–2.30 Å. In the eleventh 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 1.91–2.31 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.26 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.92 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one K1+, three Li1+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom.