DOI: 10.17188/1654114
title: Materials Data on K4Mg4S4Cl4O27 by Materials Project

description: (KMgSO6Cl)8(O2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four trioxidane molecules and one KMgSO6Cl framework. In the KMgSO6Cl framework, there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to six O and two Cl atoms. There are a spread of K–O bond distances ranging from 3.05–3.21 Å. Both K–Cl bond lengths are 2.99 Å. In the second K site, K is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are two shorter (2.71 Å) and two longer (2.87 Å) K–O bond lengths. There are one shorter (2.95 Å) and one longer (3.06 Å) K–Cl bond lengths. In the third K site, K is bonded in a 8-coordinate geometry to seven O and one Cl atom. There are a spread of K–O bond distances ranging from 2.73–3.18 Å. The K–Cl bond length is 3.06 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a square co-planar geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.80 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in a square co-planar geometry to four equivalent O atoms. All Mg–O bond lengths are 1.99 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.49 Å. In the fourth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent MgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mg, and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mg, and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mg, and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two K, one Mg, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to two K, one Mg, and one Cl atom. The O–Cl bond length is 1.55 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one Mg atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four K atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two K atoms. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.