Materials Data on Lu2CuTe2(SO7)2 by Materials Project

Abstract

Lu2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.21–2.55 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Te4+ atom.