Materials Data on KBaBiTeO6 by Materials Project

Abstract

KBaBiTeO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Bi–O bond distances ranging from 2.28–2.40 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom.