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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgCN2Cl2O by Materials Project

HgCN2OCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four HgCN2OCl2 clusters. In two of the HgCN2OCl2 clusters, Hg2+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Hg–Cl bond lengths are 2.30 Å. C4+ is bonded in a linear geometry to one N1- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted linear geometry to one C4+ and one N1- atom. The N–N bond length is 1.23 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one N1- and one Cl1- atom. The N–Cl bond length is 3.33 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one N1- atom. In two of the HgCN2OCl2 clusters, Hg2+ is bonded in a distorted T-shaped geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 3.06 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Hg–Cl bond lengths. C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.20 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgCN2Cl2O by Materials Project

HgCl2HgCN2OCl2N2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two mercuric chloride molecules, one HgCN2OCl2 cluster, and two N2CO clusters. In the HgCN2OCl2 cluster, Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two Cl1- atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) Hg–O bond lengths. Both Hg–Cl bond lengths are 2.31 Å. C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.21 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In each N2CO cluster, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.21 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. O2- is bonded in a distorted single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗