DOE OSTI2020
Mn3H6(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. There are four 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn+4.67+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.67+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+4.67+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.67+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+4.67+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.67+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+4.67+ and one S2+ atom.