Materials Data on Ba4LiBi3O11 by Materials Project

Abstract

Ba4Bi3LiO11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. There are three inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.15–2.22 Å. In the third Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.11–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom to form a mixture of distorted edge and corner-sharing OBa4LiBi octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+4.33+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 55–60°.