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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni(N3Cl)2 by Materials Project

Ni(N3Cl)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent N+0.33- atoms to form NiN6 octahedra that share faces with eight equivalent ClN12 cuboctahedra. All Ni–N bond lengths are 1.83 Å. N+0.33- is bonded in a single-bond geometry to one Ni4+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.76 Å. Cl1- is bonded to twelve equivalent N+0.33- atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, and faces with four equivalent NiN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru(N3Cl)2 by Materials Project

Ru(N3Cl)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent N+0.33- atoms to form RuN6 octahedra that share faces with eight equivalent ClN12 cuboctahedra. All Ru–N bond lengths are 1.95 Å. N+0.33- is bonded in a single-bond geometry to one Ru4+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.85 Å. Cl1- is bonded to twelve equivalent N+0.33- atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, and faces with four equivalent RuN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(N3Cl)2 by Materials Project

Mg(N3Cl)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N atoms to form MgN6 octahedra that share faces with eight equivalent ClN12 cuboctahedra. All Mg–N bond lengths are 2.20 Å. N is bonded in a single-bond geometry to one Mg2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.93 Å. Cl1- is bonded to twelve equivalent N atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, and faces with four equivalent MgN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(N3Cl)2 by Materials Project

Co(N3Cl)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co4+ is bonded to six equivalent N+0.33- atoms to form CoN6 octahedra that share faces with eight equivalent ClN12 cuboctahedra. All Co–N bond lengths are 1.82 Å. N+0.33- is bonded in a single-bond geometry to one Co4+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.76 Å. Cl1- is bonded to twelve equivalent N+0.33- atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, and faces with four equivalent CoN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(N3Cl)2 by Materials Project

Cu(N3Cl)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six N atoms. There are a spread of Cu–N bond distances ranging from 1.87–1.93 Å. There are five inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. There are three shorter (2.71 Å) and one longer (2.72 Å) N–Cl bond lengths. In the second N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.70 Å. In the third N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.70 Å. In the fourth N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.98 Å. In the fifth N site, N is bonded in a single-bond geometry to one Cu2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.98 Å. Cl1- is bonded in a 8-coordinate geometry to twelve N atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHg3C6S6(N3Cl)2 by Materials Project

Hg3CdCl2(SCN)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–S bond lengths. There are one shorter (2.73 Å) and one longer (2.85 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Hg–S bond lengths. There are one shorter (2.79 Å) and one longer (2.84 Å) Hg–Cl bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Cd–N bond lengths. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are three shorter (2.35 Å) and three longer (2.38 Å) Cd–N bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C6S3(N3Cl)2 by Materials Project

CNS(CN)2CNSNCC(Cl2)NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,2,4-thiadiazole molecules; four hydrogen cyanide molecules; four CNS clusters; and four NCC(Cl2)NS clusters. In each CNS cluster, C4+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.63 Å. N+2.67- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one N+2.67- atom. In each NCC(Cl2)NS cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.30 Å. The C–Cl bond length is 1.78 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. S2- is bonded in a distorted water-like geometry to two N+2.67- atoms. 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 N3Cl by Materials Project

ClN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ClN3 clusters. there are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a water-like geometry to one N+0.33+ and one Cl1- atom. The N–N bond length is 1.25 Å. The N–Cl bond length is 1.75 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted linear geometry to two N+0.33+ atoms. The N–N bond length is 1.15 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one N+0.33+ atom. Cl1- is bonded in a single-bond geometry to one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH4C2S2(N3Cl)2 by Materials Project

Hg(N2)2(CNHS)2(HCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight isothiocyanic acid molecules, four mercury molecules, and eight nitrogen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4S4N8(ClO)2 by Materials Project

C4TeS4(N3Cl)2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and two C4TeS4(N3Cl)2 clusters. In each C4TeS4(N3Cl)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.17 Å. Te6+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.63 Å) and two longer (2.70 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te6+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one N1-, one Te6+, and one Cl1- atom. The S–Cl bond length is 2.01 Å. Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗