DOI: 10.17188/1711655
title: Materials Data on Ba8Bi4O17 by Materials Project

description: Ba8Bi4O17 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first 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 2.73–3.37 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 octahedral tilt angles are 0°. There are a spread of Ba–O bond distances ranging from 2.51–2.65 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 2.80–3.33 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 2.88–3.24 Å. In the fifth 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 0–16°. There are four shorter (2.47 Å) and one longer (2.70 Å) Ba–O bond lengths. 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 octahedral tilt angles are 11°. There are a spread of Bi–O bond distances ranging from 2.08–2.21 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 0°. There are a spread of Bi–O bond distances ranging from 2.07–2.27 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 0°. There are one shorter (2.10 Å) and four longer (2.12 Å) Bi–O bond lengths. 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 0–11°. There are a spread of Bi–O bond distances ranging from 2.11–2.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Bi+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Ba2+ and one Bi+4.50+ atom. In the fifth 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 sixth O2- site, O2- is bonded in a distorted linear geometry to five Ba2+ and one Bi+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to five Ba2+ and one Bi+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two Bi+4.50+ atoms.