DOI: 10.17188/1708167
title: Materials Data on Na12Mn7H24S14O67 by Materials Project

description: Na12Mn7H24S14O67 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with five SO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one MnO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na site, Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with three SO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. In the second Mn site, Mn is bonded to six equivalent O atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent NaO7 pentagonal bipyramids. All Mn–O bond lengths are 2.20 Å. There are four inequivalent H sites. In the first 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 second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra, corners with three equivalent NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent MnO6 octahedra, and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–61°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.63 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mn, and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Mn, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mn, and one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one S atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the tenth O site, O is bonded in a linear geometry to two equivalent S atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Na, one Mn, and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Mn and two H atoms.