Materials Data on Tb2CoTe2(SO7)2 by Materials Project

Abstract

Tb2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.57 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.13 Å) Co–O bond lengths. Te6+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tb4+ and one S2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb4+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb4+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb4+, one Co4+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb4+, one Co4+, and one Te6+ atom.