Materials Data on KPbBr3O by Materials Project

Abstract

KPbOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to two equivalent O2- and three Br1- atoms. Both K–O bond lengths are 2.57 Å. There are a spread of K–Br bond distances ranging from 3.29–3.81 Å. Pb4+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Pb–Br bond distances ranging from 3.02–3.17 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br1- atom. The O–Br bond length is 1.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pb4+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the third Br1- site, Br1- is bonded to one K1+ and three equivalent Pb4+ atoms to form distorted corner-sharing BrKPb3 trigonal pyramids.