Materials Data on K2Ba6Yb3Bi5O24 by Materials Project

Abstract

K2Ba6Yb3Bi5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two YbO6 octahedra, and faces with six BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.07–3.19 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two YbO6 octahedra, and faces with six BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.06–3.21 Å. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.13 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.06–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.12 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Yb–O bond distances ranging from 2.23–2.26 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Yb–O bond distances ranging from 2.22–2.28 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Yb–O bond distances ranging from 2.22–2.28 Å. There are five inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six YbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–O bond distances ranging from 2.11–2.13 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four YbO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Bi–O bond distances ranging from 2.09–2.22 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four BiO6 octahedra, faces with four KO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four BiO6 octahedra, faces with four KO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four YbO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.09–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two Ba2+, and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two Ba2+, and two Bi5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms.