Materials Data on Ba8Bi4O17 by Materials Project

Abstract

Ba8Bi4O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.70 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with four BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–O bond distances ranging from 2.47–2.69 Å. There are four inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Bi–O bond distances ranging from 2.05–2.28 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two Bi+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Bi+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Bi+4.50+ atom. In the tenth O2- site, O2- is bonded to five Ba2+ and one Bi+4.50+ atom to form distorted face-sharing OBa5Bi octahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded to five Ba2+ and one Bi+4.50+ atom to form distorted face-sharing OBa5Bi octahedra. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and one Bi+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to five Ba2+ and one Bi+4.50+ atom.