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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni(NO4)2 by Materials Project

Ni(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni(NO4)2 sheet oriented in the (1, 0, 0) direction. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.22 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP2N2(O6F)2 by Materials Project

Ni(NO4)2(PO2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 14939-29-8 molecules and two Ni(NO4)2 clusters. In each Ni(NO4)2 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.85–2.59 Å. N is bonded in a bent 120 degrees geometry to two O atoms. Both N–O bond lengths are 1.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ni and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP2(NO4)2 by Materials Project

(NiP2O7)2N2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four nitroxyl molecules; and two NiP2O7 ribbons oriented in the (0, 0, 1) direction. In each NiP2O7 ribbon, Ni4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.89–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ni4+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH20C12S2(NO4)2 by Materials Project

NiC4H4(SO2)2(C3NH6)2(CO)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four trimethylamine molecules, four water molecules, and two NiC4H4(SO2)2 clusters. In each NiC4H4(SO2)2 cluster, Ni2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Ni–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in an L-shaped geometry to one Ni2+ and one C+0.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C+0.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗