Materials Data on Ba8Ce7YHO24 by Materials Project

Abstract

Ba8Ce7YHO24 is Pb (Zr_0.50 Ti_0.48) O_3-derived 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 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 2.50 Å. There are a spread of Ba–O bond distances ranging from 2.64–3.11 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 2.75–3.42 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 2.73–3.38 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ba–H bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.66–3.23 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 2.75–3.40 Å. In the seventh 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 2.74–2.93 Å. In the eighth 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 2.75–2.95 Å. There are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share a cornercorner with one YO6 octahedra and corners with five CeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ce–O bond distances ranging from 2.20–2.31 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share a cornercorner with one YO6 octahedra and corners with five CeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Ce–O bond distances ranging from 2.16–2.42 Å. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Ce–O bond distances ranging from 2.23–2.31 Å. In the fifth Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with two CeO6 octahedra and corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Ce–O bond distances ranging from 2.24–2.33 Å. In the sixth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ce–O bond distances ranging from 2.25–2.29 Å. In the seventh Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Ce–O bond distances ranging from 2.19–2.43 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Y–O bond distances ranging from 2.27–2.33 Å. H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 1.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ce4+, and one Y3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ce4+, and one Y3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Ce4+, and one Y3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the twelfth O2- site, O2- is bonded to two Ba2+ and two Ce4+ atoms to form distorted edge-sharing OBa2Ce2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ce4+, and one Y3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ce4+, and one Y3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ba2+, one Ce4+, and one Y3+ atom to form distorted edge-sharing OBa2CeY trigonal pyramids.