Materials Data on Na2Ca(CO3)2 by Materials Project

Abstract

Na2Ca(CO3)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.68 Å) and three longer (2.78 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.36 Å) Na–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are six shorter (2.63 Å) and three longer (2.84 Å) Ca–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one C4+ atom.