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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr6Ni2O by Materials Project

Zr6Ni2O crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zr6Ni2O sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ni atoms. Both Zr–Ni bond lengths are 2.64 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Ni and two equivalent O atoms. Both Zr–Ni bond lengths are 2.65 Å. Both Zr–O bond lengths are 2.27 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Ni and one O atom. Both Zr–Ni bond lengths are 2.65 Å. The Zr–O bond length is 2.34 Å. Ni is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNi4O by Materials Project

ZrNi4O crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent O atoms. All Zr–Ni bond lengths are 2.76 Å. All Zr–O bond lengths are 2.88 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.35 Å. O is bonded to four equivalent Zr atoms to form corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNiO3 by Materials Project

ZrNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Zr–O bond lengths are 2.61 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.85 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr4+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗