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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiP4N2O19 by Materials Project

NiO6NiP8(NO13)2(NO)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitroxyl molecules, two oxygen molecules, one NiO6 cluster, and one NiP8(NO13)2 cluster. In the NiO6 cluster, Ni is bonded in a linear geometry to two equivalent O atoms. Both Ni–O bond lengths are 1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. In the NiP8(NO13)2 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.92 Å) and two longer (2.00 Å) Ni–O bond length. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.66 Å) N–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ni and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a single-bond geometry to one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP4N2O19 by Materials Project

(NiP4(NO8)2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one NiP4(NO8)2 ribbon oriented in the (1, 1, 1) direction. In the NiP4(NO8)2 ribbon, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.17 Å. In the second Ni site, Ni is bonded in an octahedral geometry to six O atoms. There are four shorter (1.92 Å) and two longer (2.40 Å) Ni–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.47–1.82 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.71 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.71 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.84 Å) N–O bond length. In the second N site, N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.24 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one N atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗