Materials Data on Sc2Cu2Ge4O13 by Materials Project

Abstract

Cu2Sc2Ge4O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent ScO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. All Ge–O bond lengths are 1.77 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ScO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one Cu2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.