Materials Data on Cs2MnSO4F3 by Materials Project
Cs2MnSO4F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.71 Å. There are a spread of Cs–F bond distances ranging from 3.01–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.59 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.25 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 49°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.88 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 49°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.87 Å) and two longer (1.96 Å) Mn–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. 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 2-coordinate geometry to two Cs1+, one Mn3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mn3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ 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 Cs1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn3+ atoms.