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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbLi7(SiO4)2 by Materials Project

RbLi7(SiO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.09 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.63 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.57 Å. In the fourth Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the sixth Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. 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 four LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi4Si trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, four Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of corner and edge-sharing OLi4Si trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of corner and edge-sharing OLi4Si trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, four Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of corner and edge-sharing OLi4Si trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Li2SiO4 by Materials Project

Rb2Li2SiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.37 Å. There are two 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 1.90–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 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 1.96–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Rb1+, two Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+, three Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, three Li1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗