Materials Data on Ba5Bi5O13 by Materials Project

Abstract

Ba5Bi5O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. In the second 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 2.75–3.47 Å. In the third 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 2.71–3.29 Å. In the fourth 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 2.74–3.48 Å. In the fifth 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 2.72–3.26 Å. In the sixth 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 2.73–3.48 Å. In the seventh 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 2.71–3.37 Å. In the eighth 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 2.75–3.47 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the tenth 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 2.72–3.26 Å. There are ten inequivalent Bi+3.20+ sites. In the first Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Bi–O bond distances ranging from 2.11–2.34 Å. In the second Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.38 Å. In the third Bi+3.20+ site, Bi+3.20+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. In the fourth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.38 Å. In the fifth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Bi–O bond distances ranging from 2.11–2.34 Å. In the sixth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.43 Å. In the seventh Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of Bi–O bond distances ranging from 2.11–2.34 Å. In the eighth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of Bi–O bond distances ranging from 2.12–2.34 Å. In the ninth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.43 Å. In the tenth Bi+3.20+ site, Bi+3.20+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.34 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Bi+3.20+ atoms to form distorted OBa4Bi2 octahedra that share corners with three OBa4Bi2 octahedra and a cornercorner with one OBa2Bi2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–7°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Bi+3.20+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the tenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.20+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–69°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Bi+3.20+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 7–69°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the twentieth O2- site, O2- is bonded to two Ba2+ and two Bi+3.20+ atoms to form distorted corner-sharing OBa2Bi2 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms.