Materials Data on MnH6(S2O9)2 by Materials Project

Abstract

MnH6(S2O9)2 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of two MnH6(S2O9)2 ribbons oriented in the (0, 1, 0) direction. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one H and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one S atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mn and two H atoms. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one S atom. In the eighth O site, O is bonded in a water-like geometry to one H and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mn and one S atom.