Materials Data on ZnHg2H14C4N6O13 by Materials Project
Hg2ZnC4H12(NO2)6H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and four Hg2ZnC4H12(NO2)6 ribbons oriented in the (0, 1, 0) direction. In each Hg2ZnC4H12(NO2)6 ribbon, Hg2+ is bonded in a 6-coordinate geometry to two C4+ and four O2- atoms. Both Hg–C bond lengths are 2.06 Å. There are a spread of Hg–O bond distances ranging from 2.73–3.02 Å. Zn2+ is bonded in an octahedral geometry to two equivalent N+1.67- and four O2- atoms. Both Zn–N bond lengths are 2.12 Å. There are two shorter (2.14 Å) and two longer (2.16 Å) Zn–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Hg2+ and one N+1.67- atom. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Hg2+ and one N+1.67- atom. The C–N bond length is 1.17 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N+1.67- site, N+1.67- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+1.67- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Hg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.