DOI: 10.17188/1350736
title: Materials Data on LiB(SO4)2 by Materials Project

description: LiB(SO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. 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 1.95–1.98 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 1.98–2.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.48 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.48 Å) B–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 corners with two equivalent LiO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.54 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two BO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.55 Å) S–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom.