Materials Data on BaNaCuClO2 by Materials Project

Abstract

NaBaCuO2Cl 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 Cl1- atoms. All Na–O bond lengths are 2.46 Å. All Na–Cl bond lengths are 3.47 Å. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.64 Å. All Ba–Cl bond lengths are 3.37 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to two equivalent Na1+, two equivalent Ba2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Na2Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. Cl1- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and four equivalent Ba2+ atoms.