DOE OSTI2020
Lu2(SO5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to six O atoms to form LuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.24 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.44 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.09–2.70 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and one S atom. In the seventh O site, O is bonded in a linear geometry to one Lu and one S atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Lu and one S atom. In the ninth O site, O is bonded in a water-like geometry to one Lu and one S atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Lu and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Lu and one S atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Lu and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Lu atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Lu and one O atom.