DOI: 10.17188/1698603
title: Materials Data on Mn5H4(SO5)3 by Materials Project

description: Mn5H4(SO5)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mn+6.40+ sites. In the first Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mn–O bond distances ranging from 1.73–2.24 Å. In the second Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mn–O bond distances ranging from 2.09–2.29 Å. In the third Mn+6.40+ site, Mn+6.40+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mn–O bond distances ranging from 2.14–2.20 Å. There are three 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 0.99 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. 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 (1.55 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 in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.59 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+6.40+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+6.40+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+6.40+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+6.40+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+6.40+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+6.40+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mn+6.40+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+6.40+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+6.40+ and one S2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+6.40+ and one S2- atom.