Materials Data on BaGeO4 by Materials Project

Abstract

BaGeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.05 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.06 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Ge atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom.