Materials Data on Ba3Ge2(B3O8)2 by Materials Project

Abstract

Ba3Ge2(B3O8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.71–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four BO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms.