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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on C4(N3O)3 by Materials Project

(CN2)4NO3 is Iron Boride structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CN2 clusters. In each CN2 cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. There are eight inequivalent N+1.11- sites. In the first N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH16C4S4(N5O3)2 by Materials Project

CdC4H16S4(N3O)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CdC4H16S4(N3O)3 clusters. In each CdC4H16S4(N3O)3 cluster, Cd2+ is bonded in a 4-coordinate geometry to four S2- and one O2- atom. There are a spread of Cd–S bond distances ranging from 2.55–2.64 Å. The Cd–O bond length is 3.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the fourth C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are nine inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- 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. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N+1.40- site, N+1.40- 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. In the fourth N+1.40- site, N+1.40- 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. In the fifth N+1.40- site, N+1.40- 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. In the sixth N+1.40- site, N+1.40- 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 seventh N+1.40- site, N+1.40- 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. In the eighth N+1.40- site, N+1.40- 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. In the ninth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+, one C4+, and one O2- atom. The S–O bond length is 3.13 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cd2+, one N+1.40-, and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdC4S4(N5O3)2 by Materials Project

CdC4S4(N3O)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CdC4S4(N3O)3 clusters. In each CdC4S4(N3O)3 cluster, Cd2+ is bonded in a 5-coordinate geometry to four S2- and one O2- atom. There are three shorter (2.57 Å) and one longer (2.63 Å) Cd–S bond lengths. The Cd–O bond length is 2.93 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.30 Å) and one longer (1.31 Å) C–N bond length. The C–S bond length is 1.80 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–S bond length is 1.81 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.80 Å. In the fourth C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.82 Å. There are nine inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the fourth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the fifth N+0.20+ site, N+0.20+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. In the sixth N+0.20+ site, N+0.20+ is bonded in a distorted single-bond geometry to one C4+ atom. In the seventh N+0.20+ site, N+0.20+ is bonded in a distorted single-bond geometry to one C4+ atom. In the eighth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the ninth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+, one C4+, and one O2- atom. The S–O bond length is 3.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cd2+, one N+0.20+, and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH22C5N18O17 by Materials Project

ZnC3H12(N3O)3(C(NO2)3)2(NH2)3(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, four trinitromethane molecules, four water molecules, and two ZnC3H12(N3O)3 clusters. In each ZnC3H12(N3O)3 cluster, Zn2+ is bonded in an octahedral geometry to three N+0.56- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.18–2.22 Å. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- 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 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- 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 nine inequivalent N+0.56- sites. In the first N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.04 Å. In the fourth N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.40 Å. The N–H bond length is 1.02 Å. In the sixth N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the eighth N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the ninth N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6C(N3O)2 by Materials Project

CH6(N3O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CH6(N3O)2 clusters. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.28 Å. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.73 Å. In the fourth N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. The N–O bond length is 1.42 Å. In the fifth N1- site, N1- is bonded in a water-like geometry to two N1- atoms. The N–N bond length is 1.34 Å. In the sixth N1- site, N1- is bonded in a distorted water-like geometry to two N1- atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two N1- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH9C3N7O2 by Materials Project

CoCH(N3O)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two CoCH(N3O)2 ribbons oriented in the (1, 0, 0) direction. In each CoCH(N3O)2 ribbon, Co4+ is bonded to four N3- and two O2- atoms to form edge-sharing CoN4O2 octahedra. There are a spread of Co–N bond distances ranging from 2.13–2.16 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–O bond lengths. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.21 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.20 Å. In the fifth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the sixth N3- site, N3- is bonded in a single-bond geometry to one N3- atom. H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom.

36 MATERIALS SCIENCE↗