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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgC4Br3N by Materials Project

Hg2C4NBr5C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two C4NBr clusters and two Hg2C4NBr5 ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.28 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.77 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each Hg2C4NBr5 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.46–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to one N3- and four Br1- atoms. The Hg–N bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.47–3.53 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–C bond length. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.76 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.32 Å. The C–N bond length is 1.19 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C1+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one C1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgCBr3N by Materials Project

HgBr3CN crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four hydrogen cyanide molecules and two HgBr3 ribbons oriented in the (0, 0, 1) direction. In each HgBr3 ribbon, Hg2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.56–3.28 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to three equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC2(Br2N)2 by Materials Project

HgBr2(BrCN)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight cyanogen bromide molecules and four mercuric bromide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC4Br3N by Materials Project

HgBr2C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four mercuric bromide molecules; two C4NBr clusters; and two C4NBr ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–C bond length is 1.26 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.30 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.28 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each C4NBr ribbon, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.25 Å. The C–N bond length is 1.25 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.81 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.24 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 2.60 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a linear geometry to two C1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC2Br3N by Materials Project

HgBr2C2NBr crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two mercuric bromide molecules, eight C2NBr clusters, and two HgBr2 clusters. In each C2NBr cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.90 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C2+ atoms. Br1- is bonded in a single-bond geometry to one C2+ atom. In each HgBr2 cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.45–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Hg–Br bond lengths are 2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗