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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2UZnO6 by Materials Project

Sr2UZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are four shorter (2.09 Å) and two longer (2.10 Å) U–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are two shorter (2.13 Å) and four longer (2.18 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one U6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one U6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one U6+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4U3ZnO12 by Materials Project

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.

36 MATERIALS SCIENCE↗