Materials Data on Mn2Sb2H8S5N4 by Materials Project

Abstract

Mn2Sb2N4H8S5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn2Sb2N4H8S5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two N3- and four S2- atoms to form a mixture of edge and corner-sharing MnS4N2 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Mn–N bond lengths are 2.37 Å. There are a spread of Mn–S bond distances ranging from 2.56–2.65 Å. In the second Mn2+ site, Mn2+ is bonded to two N3- and four S2- atoms to form a mixture of distorted edge and corner-sharing MnS4N2 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.27 Å) and one longer (2.38 Å) Mn–N bond lengths. There are a spread of Mn–S bond distances ranging from 2.56–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Mn2+ and two Sb5+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Mn2+ and two Sb5+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Mn2+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Mn2+ and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one Sb5+ atom.