SEARCH · Engineering Papers

Results for “As-Ni-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

14 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on Ni(AsO3)2 by Materials Project

NiAs2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–O bond lengths are 2.14 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3(AsO4)2 by Materials Project

Ni3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with three NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.24 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with four AsO4 tetrahedra, edges with three NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five NiO6 octahedra and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is three shorter (1.73 Å) and one longer (1.78 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ni2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni17(As3O16)2 by Materials Project

Ni17(As3O16)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ni–O bond distances ranging from 2.07–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ni–O bond distances ranging from 2.08–2.17 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ni–O bond distances ranging from 2.11–2.14 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ni–O bond distances ranging from 2.00–2.17 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share edges with eleven NiO6 octahedra. There are a spread of As–O bond distances ranging from 1.83–1.91 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni2+ and one As5+ atom. In the fourth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi6 octahedra and edges with five ONi4As square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the ninth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with four ONi4As square pyramids, an edgeedge with one ONi6 octahedra, and edges with four ONi4As square pyramids. In the tenth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with five ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with three ONi4As square pyramids. In the eleventh O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with three ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with four ONi4As square pyramids. In the twelfth O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share a cornercorner with one ONi6 octahedra, corners with two equivalent ONi5 square pyramids, and edges with seven ONi4As square pyramids. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with two ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with four ONi5 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni17(AsO4)12 by Materials Project

Ni17(AsO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.12+ sites. In the first Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the third Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the fourth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. In the fifth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (2.05 Å) and two longer (2.18 Å) Ni–O bond lengths. In the sixth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. In the seventh Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ni–O bond distances ranging from 2.03–2.12 Å. In the eighth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the ninth Ni+2.12+ site, Ni+2.12+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.09–2.39 Å. In the tenth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–O bond distances ranging from 2.02–2.11 Å. In the eleventh Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are seven inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded to three Ni+2.12+ and one As5+ atom to form a mixture of distorted edge and corner-sharing ONi3As tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the twentieth O2- site, O2- is bonded to three Ni+2.12+ and one As5+ atom to form a mixture of distorted edge and corner-sharing ONi3As trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Ni+2.12+ and one As5+ atom to form a mixture of edge and corner-sharing ONi3As tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiAsO3 by Materials Project

NiAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent AsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.85 Å. As5+ is bonded to twelve equivalent O2- atoms to form distorted AsO12 cuboctahedra that share corners with twelve equivalent AsO12 cuboctahedra, faces with six equivalent AsO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All As–O bond lengths are 2.61 Å. O2- is bonded in a linear geometry to two equivalent Ni1+ and four equivalent As5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3(AsO4)4 by Materials Project

Ni3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni3(AsO4)4 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.26 Å. In the second Ni4+ site, Ni4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.89 Å) Ni–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NiO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NiO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3(AsO4)2 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 Ni2As2O7 by Materials Project

Ni2As2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and edges with two equivalent AsO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ni–O bond distances ranging from 2.04–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six AsO4 tetrahedra and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with five AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.21 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ni–O bond distances ranging from 1.99–2.16 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with five AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.21 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with five AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.24 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and a cornercorner with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of As–O bond distances ranging from 1.66–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–68°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is three shorter (1.71 Å) and one longer (1.76 Å) As–O bond length. In the sixth As5+ site, As5+ is bonded to five O2- atoms to form distorted AsO5 trigonal bipyramids that share corners with three NiO6 octahedra, corners with two AsO4 tetrahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of As–O bond distances ranging from 1.72–2.18 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ni2+ and two As5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni2+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni5(AsO6)2 by Materials Project

Ni5(AsO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the second Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.16 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (1.89 Å) and two longer (2.21 Å) Ni–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.80+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+2.80+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni+2.80+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni17(As3O16)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni2As2O9 by Materials Project

Ni2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.11 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five NiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five NiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(AsO2)2 by Materials Project

NiAs2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are four shorter (2.04 Å) and two longer (2.14 Å) Ni–O bond lengths. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.76 Å) and two longer (1.89 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiAsO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni2As2O7 by Materials Project

36 MATERIALS SCIENCE↗