Materials Data on Na2CO6 by Materials Project

Abstract

Na2CO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. In the third 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 2.38–2.70 Å. In the fourth Na site, Na is bonded to six O atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one C atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom.