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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H21C6N2Cl3 by Materials Project

C6N2H20ClHCl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two salzsaure salzsaure molecules and two C6N2H20Cl clusters. In each C6N2H20Cl cluster, there are six inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.09 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a distorted L-shaped geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C2NCl by Materials Project

(CH3)2(CH3NH2)2Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, two methane molecules, and two methylammonium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CN5Cl by Materials Project

(CN5H4)2Cl2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four CN5H4 clusters. In each CN5H4 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.25 Å. In the second N+1.40- site, N+1.40- is bonded in a linear geometry to two N+1.40- atoms. The N–N bond length is 1.14 Å. In the third N+1.40- site, N+1.40- is bonded in a single-bond geometry to one N+1.40- atom. 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 (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C2NCl by Materials Project

C2NH8Cl crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of four C2NH8Cl ribbons oriented in the (1, 0, 0) direction. C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to two equivalent C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.03 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2C3(N2Cl)2 by Materials Project

C3H2(N2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight C3H2(N2Cl)2 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–Cl bond length is 1.73 Å. There are four inequivalent N3- sites. In the first 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. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a water-like geometry to two C4+ atoms. There are two 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CN3Cl by Materials Project

CH6ClN3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight guanidinium molecules and eight hydrochloric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9CN5Cl2 by Materials Project

(CN5H9Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four CN5H9Cl clusters. In each CN5H9Cl cluster, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- 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+2.20- site, N+2.20- is bonded in a trigonal non-coplanar geometry to one N+2.20- and three H1+ atoms. The N–N bond length is 1.43 Å. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. In the third N+2.20- site, N+2.20- is bonded in a water-like geometry to one N+2.20- and two H1+ atoms. The N–N bond length is 1.40 Å. Both N–H bond lengths are 1.03 Å. In the fourth N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–H bond length is 1.05 Å. In the fifth N+2.20- site, N+2.20- is bonded in a 3-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7C3N6Cl by Materials Project

(C3H7N6)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ac1nqml1 molecules and eight hydrochloric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5CN6Cl by Materials Project

CN6H5Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight CN6H5Cl clusters. C4+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to one N+1.33- and two H1+ atoms. The N–N bond length is 1.38 Å. Both N–H bond lengths are 1.03 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted trigonal planar geometry to one C4+ and two N+1.33- atoms. The N–N bond length is 1.38 Å. In the fourth N+1.33- site, N+1.33- is bonded in a 2-coordinate geometry to one C4+, one N+1.33-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.05 Å. In the fifth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. The N–N bond length is 1.28 Å. In the sixth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H14C3NCl5 by Materials Project

(C3H7NH3)2(HCl)8Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, sixteen hydrochloric acid molecules, and four trimethylazanium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CNCl by Materials Project

CH3NH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four methylammonium molecules.

36 MATERIALS SCIENCE↗