Materials Data on K9U6BiO24 by Materials Project

Abstract

K9U6BiO24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.50 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, a faceface with one KO6 octahedra, a faceface with one BiO6 octahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.09–3.13 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.24 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.15 Å) U–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two U6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one U6+, and one Bi3+ atom.