Materials Data on Na2H3CO6 by Materials Project

Abstract

Na2CH3O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one C, and one H atom to form a mixture of distorted edge and corner-sharing ONa2HC tetrahedra. In the second O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the third O site, O is bonded to two equivalent Na, one C, and one H atom to form a mixture of distorted edge and corner-sharing ONa2HC tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the fifth O site, O is bonded to two equivalent Na, one C, and one H atom to form distorted corner-sharing ONa2HC tetrahedra. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom.