Materials Data on BaGePbO4 by Materials Project

Abstract

BaPbGeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.98 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.35 Å) Pb–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Pb2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Pb2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pb2+, and one Ge4+ atom.