Materials Data on BaNaCuBrO2 by Materials Project

Abstract

NaBaCuO2Br crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Na–O bond lengths are 2.49 Å. All Na–Br bond lengths are 3.49 Å. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.63 Å. All Ba–Br bond lengths are 3.50 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to two equivalent Na1+, two equivalent Ba2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Na2Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. Br1- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and four equivalent Ba2+ atoms.