DOI: 10.17188/1709206
title: Materials Data on NaH3CN2O by Materials Project

description: NaCN2H3O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaCN2H3O sheets oriented in the (0, 0, 1) direction. In one of the NaCN2H3O sheets, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.87 Å. There are a spread of Na–O bond distances ranging from 2.30–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.80 Å. There are one shorter (2.35 Å) and one longer (2.45 Å) Na–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.29 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar 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. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C4+ atom. In one of the NaCN2H3O sheets, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent N3- and four O2- atoms to form distorted face-sharing NaN2O4 octahedra. There are one shorter (2.80 Å) and one longer (2.85 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.65 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Na–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.30 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar 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 N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.