Materials Data on NaH6CN2ClO2 by Materials Project

Abstract

NaCN2H6O2Cl crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NaCN2H6O2Cl sheets oriented in the (1, 0, 0) direction. Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted face-sharing NaCl2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Na–Cl bond lengths. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.15 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C4+ atom. Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one H1+ atom.