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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3ClO by Materials Project

Rb3OCl is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Rb–O bond lengths are 2.77 Å. All Rb–Cl bond lengths are 3.91 Å. O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight equivalent ClRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to twelve equivalent Rb1+ atoms to form ClRb12 cuboctahedra that share corners with twelve equivalent ClRb12 cuboctahedra, faces with six equivalent ClRb12 cuboctahedra, and faces with eight equivalent ORb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3ClO by Materials Project

Rb3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Rb–O bond lengths. There are one shorter (3.80 Å) and one longer (3.83 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 2.78 Å. There are one shorter (3.59 Å) and two longer (3.63 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four equivalent Cl1- atoms. The Rb–O bond length is 2.60 Å. All Rb–Cl bond lengths are 3.45 Å. O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.

36 MATERIALS SCIENCE↗