Materials Data on Sm6U3O17 by Materials Project

Abstract

U3Sm6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.42 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.23–2.39 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.43 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.33+ and three Sm3+ atoms to form a mixture of corner and edge-sharing OSm3U tetrahedra. In the second O2- site, O2- is bonded to one U+5.33+ and three Sm3+ atoms to form a mixture of corner and edge-sharing OSm3U tetrahedra. In the third O2- site, O2- is bonded to one U+5.33+ and three Sm3+ atoms to form OSm3U tetrahedra that share corners with thirteen OSm3U tetrahedra and edges with six OSm2U2 tetrahedra. In the fourth O2- site, O2- is bonded to two U+5.33+ and two Sm3+ atoms to form OSm2U2 tetrahedra that share corners with fifteen OSm3U tetrahedra and edges with six OSm2U2 tetrahedra. In the fifth O2- site, O2- is bonded to two U+5.33+ and two equivalent Sm3+ atoms to form OSm2U2 tetrahedra that share corners with sixteen OSm3U tetrahedra and edges with six OSm2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U+5.33+ and two equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U+5.33+ and two Sm3+ atoms to form a mixture of corner and edge-sharing OSm2U2 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.33+ and three Sm3+ atoms to form a mixture of corner and edge-sharing OSm3U tetrahedra. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.