DOI: 10.17188/1287112
title: Materials Data on NaH18C9I(NO)3 by Materials Project

description: (Na2C9H14(NO)3)2(C3NH6O)4(C3NH3O)2(H2)7(I)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 45358-43-8 molecule; two hydriodic acid molecules; four hydrogen molecules; one n,n-dimethylformamide molecule; one C3NH6O cluster; and one Na2C9H14(NO)3 cluster. In the C3NH6O cluster, there are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.46 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.22 Å. In the second C+0.33- site, C+0.33- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. There are a spread of C–H bond distances ranging from 1.11–1.31 Å. In the third C+0.33- site, C+0.33- is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. N3- is bonded in a trigonal planar geometry to three C+0.33- atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one C+0.33- and one H1+ atom. In the fifth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one C+0.33- and one H1+ atom. The H–H bond length is 0.92 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. O2- is bonded in a single-bond geometry to one C+0.33- atom. In the Na2C9H14(NO)3 cluster, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. There are nine inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+0.33- site, C+0.33- is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. In the third C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to one C+0.33- and one N3- atom. The C–C bond length is 1.56 Å. The C–N bond length is 1.32 Å. In the fourth C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fifth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.39 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.23 Å. In the sixth C+0.33- site, C+0.33- is bonded in a distorted trigonal planar geometry to one C+0.33-, one N3-, and two H1+ atoms. The C–N bond length is 1.44 Å. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the seventh C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the eighth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.44 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.23 Å. In the ninth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.33- atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C+0.33- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.33- atoms. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C+0.33- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C+0.33- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one C+0.33- atom.