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 triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two BiO6 octahedra and corners with four equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ba–O bond distances ranging from 2.55–2.64 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.38 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.45 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Ba–O bond distances ranging from 2.47–2.68 Å. In the eighth 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 2.71–2.98 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 equivalent BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and a cornercorner with one BaO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.08–2.22 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and corners with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–O bond distances ranging from 2.08–2.29 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–O bond distances ranging from 2.09–2.13 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with five BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. There are seventeen 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 three Ba2+ and one Bi+4.50+ atom. In the third O2- site, O2- is bonded in a 2-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 five Ba2+ and one Bi+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the eighth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Bi+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and two Bi+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Bi+4.50+ atom. In the fifteenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the seventeenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form distorted edge-sharing OBa3Bi tetrahedra.