Materials Data on Na(CO)2 by Materials Project

Abstract

Na(CO)2 is Ullmanite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. In the second C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Na and one C atom. In the second O site, O is bonded to three equivalent Na and one C atom to form a mixture of distorted edge and corner-sharing ONa3C trigonal pyramids.