Materials Data on Ba2Ti5(Bi2O9)2 by Materials Project

Abstract

Ba2Bi4Ti5O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra and faces with four TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.05 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Ti–O bond distances ranging from 1.84–2.27 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.60 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.57 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.75 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.77 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.09 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ti4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ti4+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Ti4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom.