Materials Data on K2PbBr4O by Materials Project

Abstract

K2PbOBr4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The K–O bond length is 2.92 Å. There are a spread of K–Br bond distances ranging from 3.33–3.39 Å. Pb4+ is bonded to six Br1- atoms to form edge-sharing PbBr6 octahedra. There are a spread of Pb–Br bond distances ranging from 3.01–3.11 Å. O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 2.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing BrK4Pb trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pb4+, and one O2- atom.