Materials Data on MgZnBr4O7 by Materials Project

Abstract

MgZnO7Br4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the second Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.68 Å. Zn is bonded in a 1-coordinate geometry to one O and three Br atoms. The Zn–O bond length is 1.93 Å. There are a spread of Zn–Br bond distances ranging from 2.47–2.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees 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 bent 120 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.76 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Zn, and one Br atom. The O–Br bond length is 1.89 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Br atoms. There are one shorter (1.86 Å) and one longer (2.27 Å) O–Br bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.81 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom. In the second Br site, Br is bonded in a distorted bent 150 degrees geometry to two O atoms. In the third Br site, Br is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the fourth Br site, Br is bonded in a distorted water-like geometry to one Zn and one O atom.