DOI: 10.17188/1283117
title: Materials Data on Ba5(Bi2O3)7 by Materials Project

description: Ba5Bi10O17(BiO)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba5Bi10O17 sheet oriented in the (0, 0, 1) direction and two BiO sheets oriented in the (0, 0, 1) direction. In the Ba5Bi10O17 sheet, there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ba–O bond distances ranging from 2.59–2.98 Å. In the third 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 2.64–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.83 Å. In the fifth 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 2.61–2.98 Å. There are ten inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.84 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.28–2.98 Å. In the third Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.97 Å. In the fourth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the fifth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.52–2.94 Å. In the sixth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–2.76 Å. In the seventh Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.96 Å. In the eighth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. In the ninth Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the tenth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Bi+2.29+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Bi+2.29+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+ and four equivalent Bi+2.29+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Bi+2.29+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to five Bi+2.29+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fourteenth O2- site, O2- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa5 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form distorted OBa4Bi trigonal bipyramids that share a cornercorner with one OBi4 tetrahedra, corners with eight OBa5 trigonal bipyramids, and edges with four equivalent OBa4Bi trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Bi+2.29+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+2.29+ atoms to form distorted OBi4 tetrahedra that share corners with six equivalent OBi4 tetrahedra and a cornercorner with one OBa4Bi trigonal bipyramid. In each BiO sheet, there are two inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 2-coordinate geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.98 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi+2.29+ atoms.