Materials Data on Lu2Cu(GeO3)4 by Materials Project
Lu2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.64 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight GeO4 tetrahedra. There are four shorter (1.99 Å) and two longer (2.72 Å) Cu–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–76°. 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 corners with two equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–76°. There is two shorter (1.76 Å) and two longer (1.79 Å) Ge–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom.