Materials Data on K2Mg2Br3(ClO4)3 by Materials Project

Abstract

K2Mg2Br3(O4Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted square co-planar geometry to two equivalent Br and two equivalent Cl atoms. There are one shorter (3.33 Å) and one longer (3.46 Å) K–Br bond lengths. Both K–Cl bond lengths are 3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O, two equivalent Br, and four Cl atoms. Both K–O bond lengths are 2.66 Å. Both K–Br bond lengths are 3.27 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.59 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Br atom. The O–Br bond length is 1.80 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cl atoms. There is one shorter (1.68 Å) and one longer (2.01 Å) O–Cl bond length. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.86 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms. In the second Br site, Br is bonded in a 1-coordinate geometry to one K and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms.