Materials Data on Ca3MnH3(SO7)2 by Materials Project

Abstract

(Ca3Mn(SO7)2)2(H2)3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional and consists of six hydrogen molecules and one Ca3Mn(SO7)2 framework. In the Ca3Mn(SO7)2 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.42 Å. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent CaO6 pentagonal pyramids. All Mn–O bond lengths are 1.88 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mn7+ atom.