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Materials Data on Rb2PdI6 by Materials Project

Rb2PdI6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten I1- atoms. There are a spread of Rb–I bond distances ranging from 3.68–4.41 Å. Pd4+ is bonded in a distorted square pyramidal geometry to five I1- atoms. There are a spread of Pd–I bond distances ranging from 2.65–3.13 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Pd4+, and one I1- atom. The I–I bond length is 2.89 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two I1- atoms. The I–I bond length is 3.25 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Pd4+, and one I1- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and one Pd4+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Rb1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb2PdI6 by Materials Project

Rb2PdI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with four equivalent PdI6 octahedra. All Rb–I bond lengths are 4.05 Å. Pd4+ is bonded to six equivalent I1- atoms to form PdI6 octahedra that share faces with eight equivalent RbI12 cuboctahedra. All Pd–I bond lengths are 2.73 Å. I1- is bonded to four equivalent Rb1+ and one Pd4+ atom to form a mixture of distorted face, edge, and corner-sharing IRb4Pd square pyramids.

36 MATERIALS SCIENCE↗