Materials Data on LiCoH8(SO6)2 by Materials Project

Abstract

LiCoH8(SO6)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.59 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.10 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co3+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co3+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom.