DOI: 10.17188/1685281
title: Materials Data on CsMnH5(SO5)2 by Materials Project

description: CsMnH5(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to two H1+ and ten O2- atoms to form distorted CsH2O10 cuboctahedra that share corners with four SO4 tetrahedra, edges with two equivalent CsH2O10 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two SO4 tetrahedra. There are one shorter (3.18 Å) and one longer (3.22 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.13–3.33 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CsH2O10 cuboctahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.26 Å. There are five 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 0.98 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 Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CsH2O10 cuboctahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one CsH2O10 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There is three shorter (1.47 Å) and one longer (1.57 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CsH2O10 cuboctahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one CsH2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Mn2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Mn2+, and two H1+ atoms.