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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaGa2(GeO4)2 by Materials Project

BaGa2Ge2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four GaO4 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 3-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ga2(Ge2O7)2 by Materials Project

Ba3Ga2Ge4O14 is Esseneite-like structured and crystallizes in the trigonal P321 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 2.71–2.98 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.90 Å) Ga–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.79 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ga3+ atom to form distorted corner-sharing OBa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗