DOI: 10.17188/1700102
title: Materials Data on NaH10C6(NO)7 by Materials Project

description: NaC6H10(NO)7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaC6H10(NO)7 sheet oriented in the (1, 0, 1) direction. Na1+ is bonded in a 1-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.32–2.74 Å. There are a spread of Na–O bond distances ranging from 2.27–2.81 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.36–1.86 Å. In the second C4+ site, C4+ is bonded in a distorted T-shaped geometry to two N3- and one O2- atom. There is one shorter (1.31 Å) and one longer (1.51 Å) C–N bond length. The C–O bond length is 1.76 Å. In the third C4+ site, C4+ is bonded in a 4-coordinate geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.87 Å. In the fourth C4+ site, C4+ is bonded in a 2-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.32 Å) and one longer (2.01 Å) C–N bond length. The C–O bond length is 1.32 Å. In the fifth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.48 Å) and one longer (2.00 Å) C–N bond length. The C–O bond length is 1.16 Å. In the sixth C4+ site, C4+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.25–2.04 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two C4+ and one H1+ atom. The N–H bond length is 1.12 Å. In the fourth N3- site, N3- is bonded in an L-shaped geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to two C4+ and one H1+ atom. The N–H bond length is 0.98 Å. In the sixth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two C4+ atoms. In the seventh N3- site, N3- is bonded in an L-shaped geometry to two C4+ atoms. There are ten 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 Na1+ and one O2- atom. The H–O bond length is 0.92 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.44 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.49 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.86 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.94 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.33 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.09 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the tenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The H–O bond length is 1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two H1+ atoms.