DOI: 10.17188/1284303
title: Materials Data on K3Ba2Pr2(BiO5)3 by Materials Project

description: K3Ba2Pr2(BiO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent PrO6 octahedra, and faces with five BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.09–3.20 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four BiO6 octahedra. There are nine shorter (3.15 Å) and three longer (3.23 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six KO12 cuboctahedra, a faceface with one PrO6 octahedra, and faces with seven BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.07–3.21 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine BaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.06–3.20 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine BaO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.15 Å. There are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are three shorter (2.32 Å) and three longer (2.36 Å) Pr–O bond lengths. In the second Pr4+ site, Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are three shorter (2.32 Å) and three longer (2.35 Å) Pr–O bond lengths. There are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent PrO6 octahedra, corners with three equivalent BiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.11 Å) and three longer (2.20 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PrO6 octahedra, faces with four KO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–O bond lengths are 2.12 Å. In the third Bi5+ site, Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent PrO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–O bond lengths are 2.13 Å. In the fourth Bi5+ site, Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three equivalent Ba2+, one Pr4+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two Ba2+, one Pr4+, and one Bi5+ atom. In the third O2- site, O2- is bonded to four K1+ and two Bi5+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two equivalent Ba2+, one Pr4+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, one Pr4+, and one Bi5+ atom.