Materials Data on Y2U3S5O3 by Materials Project

Abstract

U3Y2S5O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of U–S bond distances ranging from 2.74–2.87 Å. There are two shorter (2.25 Å) and one longer (2.31 Å) U–O bond lengths. In the second U+3.33+ site, U+3.33+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. All U–S bond lengths are 2.93 Å. There are three shorter (2.35 Å) and one longer (2.38 Å) U–O bond lengths. In the third U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of U–S bond distances ranging from 2.77–2.89 Å. There are one shorter (2.27 Å) and two longer (2.29 Å) U–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to six S2- and two O2- atoms. There are a spread of Y–S bond distances ranging from 2.82–2.96 Å. There are one shorter (2.47 Å) and one longer (2.64 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.67–2.87 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three U+3.33+ and two equivalent Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent U+3.33+ and three equivalent Y3+ atoms to form distorted SY3U2 square pyramids that share corners with four OYU3 tetrahedra, edges with four equivalent SY3U2 square pyramids, and an edgeedge with one OYU3 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two U+3.33+ and two equivalent Y3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent U+3.33+ and two equivalent Y3+ atoms to form distorted SY2U3 square pyramids that share corners with seven OYU3 tetrahedra, edges with four equivalent SY2U3 square pyramids, and edges with three equivalent OYU3 tetrahedra. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U+3.33+ and three Y3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+3.33+ and one Y3+ atom to form OYU3 tetrahedra that share corners with four SY3U2 square pyramids, corners with four OYU3 tetrahedra, an edgeedge with one SY3U2 square pyramid, and edges with two equivalent OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.33+ atoms to form OU4 tetrahedra that share corners with five SY3U2 square pyramids, corners with two equivalent OU4 tetrahedra, and edges with four OYU3 tetrahedra. In the third O2- site, O2- is bonded to three U+3.33+ and one Y3+ atom to form distorted OYU3 tetrahedra that share corners with two equivalent SY2U3 square pyramids, corners with four OYU3 tetrahedra, edges with three equivalent SY2U3 square pyramids, and edges with two equivalent OU4 tetrahedra.