Materials Data on LiMgCr3Se2(SO6)4 by Materials Project

Abstract

LiMgCr3Se2(SO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.68 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.64 Å) and three longer (1.67 Å) Se–O bond length. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom.