Materials Data on NaAlCO5 by Materials Project

Abstract

NaAlCO5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share edges with two equivalent NaO6 octahedra and edges with four equivalent AlO6 octahedra. There are two shorter (2.46 Å) and four longer (2.58 Å) Na–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four equivalent NaO6 octahedra. There is four shorter (1.85 Å) and two longer (2.03 Å) Al–O bond length. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Al, and one C atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Al atoms.