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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg2BrN by Materials Project

Hg2NBr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent N3- and four Br1- atoms. Both Hg–N bond lengths are 2.11 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.08 Å. N3- is bonded to four Hg2+ atoms to form corner-sharing NHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a hexagonal planar geometry to six equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Br2N by Materials Project

Hg2NBr2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five Br1- atoms to form corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.62–3.11 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.62 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.62 Å. N2- is bonded in a trigonal planar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to eight Hg2+ atoms to form distorted corner-sharing BrHg8 hexagonal bipyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBrN by Materials Project

HgNBr crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent N1- and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing HgBr4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Hg–N bond lengths are 2.11 Å. All Hg–Br bond lengths are 3.10 Å. N1- is bonded in a linear geometry to two equivalent Hg2+ atoms. Br1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(Br3N2)2 by Materials Project

HgBr6(N2)2 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of four nitrogen molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.47 Å) and four longer (3.30 Å) Hg–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. 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. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5Br11N by Materials Project

(Hg5Br11)2N2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two ammonia molecules and two Hg5Br11 ribbons oriented in the (1, 0, 1) direction. In each Hg5Br11 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to three Br1- atoms. There are two shorter (2.47 Å) and one longer (3.39 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are two shorter (2.48 Å) and four longer (3.51 Å) Hg–Br bond lengths. There are four 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 single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Br2N by Materials Project

Hg2NBr2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five Br1- atoms to form corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.63–3.12 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.26–3.62 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.26–3.62 Å. N2- is bonded in a trigonal planar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to eight Hg2+ atoms to form distorted corner-sharing BrHg8 hexagonal bipyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBrN by Materials Project

HgNBr crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one HgNBr sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded in a bent 150 degrees geometry to two equivalent N1- atoms. Both Hg–N bond lengths are 2.12 Å. N1- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and two equivalent Br1- atoms. Both N–Br bond lengths are 2.31 Å. Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent N1- atoms.

36 MATERIALS SCIENCE↗