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DOE OSTI2020

Materials Data on NiH14C3NCl3O2 by Materials Project

(C3NH9)2(NiH3(OCl)2)2(H2)2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four hydrogen molecules; four trimethylamine molecules; and two NiH3(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each NiH3(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.02 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH44C12N8(ClO5)2 by Materials Project

Ni(H5O3)2(C5N4H12)2(CO)2(H2)2(H2O)2(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5,7-tetraazabicyclo[3.3.1]nonane molecules; two formaldehyde molecules; two hydrochloric acid molecules; two hydrogen molecules; two water molecules; and one Ni(H5O3)2 cluster. In the Ni(H5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.32 Å. There are five 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH14C3NCl3O2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH5CN(ClO)2 by Materials Project

NiCH(OCl)2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ammonium molecules and two NiCH(OCl)2 ribbons oriented in the (0, 0, 1) direction. In each NiCH(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.07 Å. All Ni–Cl bond lengths are 2.44 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Ni2+ and one C2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗