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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2NiO2 by Materials Project

Rb2NiO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing RbO5 square pyramids. There are one shorter (2.87 Å) and four longer (2.99 Å) Rb–O bond lengths. Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.72 Å. O2- is bonded to five equivalent Rb1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing ORb5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNiO3 by Materials Project

RbNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Rb–O bond lengths are 2.87 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.03 Å. O is bonded to four equivalent Rb and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing ORb4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3NiO2 by Materials Project

Rb3NiO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.91–2.98 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.71 Å. Ni1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.80 Å. O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ni1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNiO2 by Materials Project

RbNiO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Rb–O bond lengths are 3.51 Å. Ni3+ is bonded to four equivalent O2- atoms to form corner-sharing NiO4 tetrahedra. All Ni–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗