Materials Data on NaMn3CuH24(SO6)4 by Materials Project

Abstract

NaMn3CuH24(SO6)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.47 Å) Na–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SCuO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.28 Å. Cu2+ is bonded in a tetrahedral geometry to four S atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Cu–S bond lengths. There are eight 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 1.00 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are two inequivalent S sites. In the first S site, S is bonded to one Cu2+ and three equivalent O2- atoms to form distorted SCuO3 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent SCuO3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All S–O bond lengths are 1.53 Å. In the second S site, S is bonded to one Cu2+ and three O2- atoms to form distorted SCuO3 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with three SCuO3 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.51–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one S atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one S atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one S atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one S atom.