Materials Data on MnSN2O4F3 by Materials Project

Abstract

(MnS(OF)3)2N2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four nitroxyl molecules; and two MnS(OF)3 ribbons oriented in the (1, 0, 0) direction. In each MnS(OF)3 ribbon, there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–O bond lengths are 2.30 Å. There is two shorter (1.82 Å) and two longer (1.96 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–O bond lengths are 2.32 Å. There is two shorter (1.83 Å) and two longer (1.94 Å) Mn–F bond length. S2- is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom.