Materials Data on BaCu2Ge2O7 by Materials Project

Abstract

BaCu2Ge2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. Ge4+ is bonded to four O2- atoms to form distorted corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Ge4+ atom.