Materials Data on LiB(S2O7)2 by Materials Project

LiB(S2O7)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.34 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 two shorter (1.47 Å) and two 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 are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of S–O bond distances ranging from 1.42–1.64 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom.