Materials Data on Ba4NaCu(CO5)2 by Materials Project

Abstract

Ba4NaCuO4(CO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four equivalent Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded to one Na1+, four equivalent Ba2+, and one Cu3+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4NaCu octahedra. The corner-sharing octahedra tilt angles range from 2–3°.