Materials Data on Ba7U7O24 by Materials Project

Abstract

Ba7U7O24 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.24 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.39 Å. There are seven inequivalent U+4.86+ sites. In the first U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of U–O bond distances ranging from 2.12–2.23 Å. In the second U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of U–O bond distances ranging from 2.02–2.32 Å. In the third U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of U–O bond distances ranging from 2.15–2.24 Å. In the fourth U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of U–O bond distances ranging from 2.03–2.32 Å. In the fifth U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of U–O bond distances ranging from 1.98–2.27 Å. In the sixth U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of U–O bond distances ranging from 2.14–2.34 Å. In the seventh U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of U–O bond distances ranging from 1.98–2.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one U+4.86+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.86+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two U+4.86+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.86+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U+4.86+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two U+4.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two U+4.86+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two U+4.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.86+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one U+4.86+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two U+4.86+ atoms.