Materials Data on K4Br2O by Materials Project

Abstract

K4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are one shorter (3.35 Å) and four longer (3.70 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both K–O bond lengths are 2.62 Å. All K–Br bond lengths are 3.58 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine K1+ atoms.