Materials Data on MgCr3Se2(SO6)4 by Materials Project

Abstract

MgCr3Se2(SO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 2.04–2.13 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ 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 1.99–2.03 Å. In the second Cr6+ site, Cr6+ 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 1.97–2.01 Å. In the third Cr6+ site, Cr6+ 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 1.95–2.00 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 1.64–1.70 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 are a spread of Se–O bond distances ranging from 1.64–1.69 Å. 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 27–42°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. 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 28–41°. 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 27–42°. There are a spread of S–O bond distances ranging from 1.45–1.52 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 28–42°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted 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 Cr6+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ 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 Cr6+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ 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 distorted bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom.