Materials Data on Sr4U3ZnO12 by Materials Project

Abstract

Sr4U3ZnO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. There are three inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of U–O bond distances ranging from 2.18–2.22 Å. In the second U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of U–O bond distances ranging from 2.09–2.25 Å. In the third U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of U–O bond distances ranging from 2.13–2.23 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Zn–O bond distances ranging from 2.17–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one U+4.67+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one U+4.67+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded to two Sr2+, one U+4.67+, and one Zn2+ atom to form distorted corner-sharing OSr2UZn tetrahedra. In the sixth O2- site, O2- is bonded to two Sr2+ and two U+4.67+ atoms to form distorted corner-sharing OSr2U2 tetrahedra.