Materials Data on K4LiH3(SO4)4 by Materials Project

Abstract

K4LiH3(SO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.75–3.27 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 2.71–3.21 Å. In the third K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 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 K–O bond distances ranging from 2.74–3.07 Å. In the fourth 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 2.72–3.17 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.33 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.