Materials Data on MnH8SN2O4F3 by Materials Project

MnSO4F3(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MnSO4F3 ribbons oriented in the (1, 0, 0) direction. In each MnSO4F3 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 MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mn–O bond lengths are 2.02 Å. There are two shorter (1.84 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.84 Å) and two longer (2.00 Å) Mn–F bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four 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. In the fourth 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 single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn3+ atoms.