Materials Data on Rb3NaRe2O9 by Materials Project
Rb3NaRe2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with nine RbO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven RbO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Rb–O bond distances ranging from 3.05–3.30 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with twelve RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent ReO6 octahedra. There are six shorter (3.05 Å) and six longer (3.15 Å) Rb–O bond lengths. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Na–O bond lengths are 2.43 Å. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven RbO12 cuboctahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.80 Å) and three longer (2.05 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Re7+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Re7+ atom.