Materials Data on K2Mn2(SO4)3 by Materials Project

Abstract

K2Mn2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.33 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.95 Å) and one longer (2.12 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.64–1.80 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. In the second S+2.67+ site, S+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. In the third S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one S+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mn7+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mn7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Mn7+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom.