Materials Data on K2MnSO4F3 by Materials Project

Abstract

K2MnSO4F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.72–2.91 Å. There are a spread of K–F bond distances ranging from 2.81–2.94 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. There are a spread of K–F bond distances ranging from 2.87–2.93 Å. 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 2.18 Å. There is two shorter (1.87 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 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 1.97 Å. There are two shorter (1.88 Å) and two longer (2.20 Å) Mn–F bond lengths. S6+ 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 1.47–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn3+, and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Mn3+ atom.