Materials Data on Na3(CO3)2 by Materials Project

Abstract

Na3(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na3(CO3)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.48 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.56 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 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 distorted T-shaped geometry to two Na and one C atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one C atom.