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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiSO9 by Materials Project

NiSO9 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one NiSO9 ribbon oriented in the (0, 1, 0) direction. Ni is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.18 Å. S is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.48–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ni, one S, and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.77 Å. In the sixth O site, O is bonded in a water-like geometry to two O atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one S and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ni and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSO9 by Materials Project

NiSO7O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one oxygen molecule and one NiSO7 sheet oriented in the (0, 0, 1) direction. In the NiSO7 sheet, Ni is bonded to five O atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.33 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NiO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the second 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 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to one S and one O atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSO9 by Materials Project

NiO6SO3 crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three sulfur trioxide molecules and three NiO6 clusters. In each NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is three shorter (1.81 Å) and three longer (1.82 Å) Ni–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗