Materials Data on Rb4Li(SO4)4 by Materials Project

Abstract

Rb4Li(SO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. In the third Rb site, Rb is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.35 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.19 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. All Li–O bond lengths are 1.94 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the sixth O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Rb, one Li, and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Li, and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom.