Materials Data on Ba4LiCu(CO5)2 by Materials Project

Abstract

Ba4LiCuO4(CO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–O bond lengths. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.32 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 four equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded to one Li1+, four equivalent Ba2+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 2°.