Materials Data on Ba2GeO4 by Materials Project

Abstract

Ba2GeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.03 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.04 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.03 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom.