DOI: 10.17188/1700738
title: Materials Data on Mn5H8S3O16 by Materials Project

description: Mn5H8S3O16 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mn–O bond distances ranging from 2.13–2.20 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one SO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one SO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. There are five 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 0.99 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. In the fifth 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 three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) S–O bond length. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) S–O bond length. In the third 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 42–48°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn6+ and one S2- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn6+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn6+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn6+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn6+ and one H1+ atom.