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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BrN3 by Materials Project

BrN3 crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen BrN3 clusters. there are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a linear geometry to two N+1.67- atoms. There is one shorter (1.15 Å) and one longer (1.24 Å) N–N bond length. In the second N+1.67- site, N+1.67- is bonded in a single-bond geometry to one N+1.67- atom. In the third N+1.67- site, N+1.67- is bonded in a water-like geometry to one N+1.67- and one Br5+ atom. The N–Br bond length is 1.92 Å. Br5+ is bonded in a single-bond geometry to one N+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H24PdC12(BrN3)2 by Materials Project

PdBr2(PH12(C2N)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5-triaza-7-phosphaadamantane molecules and two palladium(ii) bromide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(BrN3)2 by Materials Project

CuN6(Br)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one CuN6 framework. In the CuN6 framework, Cu2+ is bonded in an octahedral geometry to six equivalent N2- atoms. All Cu–N bond lengths are 2.81 Å. N2- is bonded in a 5-coordinate geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(BrN3)2 by Materials Project

CuN6(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuN6 ribbons oriented in the (0, 0, 1) direction. In each CuN6 ribbon, Cu2+ is bonded in a linear geometry to two equivalent N2- atoms. Both Cu–N bond lengths are 1.83 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.65 Å. In the second N2- site, N2- is bonded in a 4-coordinate geometry to four N2- atoms. Both N–N bond lengths are 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BrN3)2 by Materials Project

MgN6(Br)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one MgN6 framework. In the MgN6 framework, Mg2+ is bonded in an octahedral geometry to six equivalent N2- atoms. All Mg–N bond lengths are 2.81 Å. N2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent N2- atoms. All N–N bond lengths are 1.71 Å.

36 MATERIALS SCIENCE↗