DOI: 10.17188/1283187
title: Materials Data on BaGeO3 by Materials Project

description: BaGeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first 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 2.55–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.31 Å. In the fourth 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 2.57–2.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.29 Å. In the sixth 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 2.47–2.92 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, 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 1.69–1.86 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.88 Å. In the fourth Ge4+ site, Ge4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.87–1.96 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.86 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.85 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ge4+, and one O2- atom. The O–O bond length is 1.60 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ge4+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms.