Materials Data on Na3H7(CO3)2 by Materials Project

Abstract

Na3H7(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na3H7(CO3)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. C1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two H1+ atoms. There are one shorter (0.93 Å) and one longer (1.00 Å) H–H bond lengths. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the fourth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Na1+ and one H1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one C1+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C1+ atom.