Materials Data on RbLiSO4 by Materials Project

Abstract

RbLiSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.53 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one S6+ atom.