Materials Data on Tm2Cu(GeO3)4 by Materials Project

Abstract

Tm2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.64 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 octahedra that share corners with four GeO4 tetrahedra. All Cu–O bond lengths are 1.99 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO4 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO4 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom.