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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnNi4O5 by Materials Project

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with five NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 2.10–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 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 three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 2.10–2.13 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 four equivalent ZnO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.10 Å) and two longer (2.13 Å) Ni–O bond lengths. 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 four equivalent ZnO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ni–O bond lengths are 2.12 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.14 Å) and five longer (2.15 Å) Zn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni2+ and one Zn2+ atom to form OZnNi5 octahedra that share corners with six OZn2Ni4 octahedra and edges with twelve OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share corners with six ONi6 octahedra and edges with twelve OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four Ni2+ and two equivalent Zn2+ atoms to form OZn2Ni4 octahedra that share corners with six OZn2Ni4 octahedra and edges with twelve OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to four Ni2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Ni2+ and one Zn2+ atom to form OZnNi5 octahedra that share corners with six OZn2Ni4 octahedra and edges with twelve OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNi4O5 by Materials Project

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and five longer (2.13 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent NiO6 octahedra, and edges with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.15 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Ni bond lengths. In the third O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNi4O5 by Materials Project

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with five NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 2.10–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four NiO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share corners with six OZn2Ni4 octahedra and edges with twelve ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four Ni2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to five Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNi4O5 by Materials Project

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two 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 four equivalent ZnO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with eleven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.12 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and four longer (2.15 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni2+ atoms to form a mixture of corner and edge-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four Ni2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNi4O5 by Materials Project

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.11 Å) and three longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.12 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zn–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni2+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Ni2+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six equivalent Ni2+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗