Materials Data on LuU4S5O4 by Materials Project

Abstract

U4LuS5O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+3.75+ sites. In the first U+3.75+ site, U+3.75+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.88 Å) and one longer (2.92 Å) U–S bond lengths. All U–O bond lengths are 2.37 Å. In the second U+3.75+ site, U+3.75+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.97 Å. All U–O bond lengths are 2.28 Å. Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.68 Å) Lu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five equivalent U+3.75+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.75+ and one Lu3+ atom. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Lu3+ atoms. O2- is bonded to four U+3.75+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.