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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaGeO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe4O9 by Materials Project

BaGe4O9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.28 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Ge–O bond length. In the fourth 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 GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth 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 GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.77 Å) and two longer (1.81 Å) Ge–O bond length. In the sixth 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 GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Ge7O3 by Materials Project

Ba10Ge7O3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted hexagonal planar geometry to six Ge atoms. There are four shorter (3.54 Å) and two longer (3.65 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a distorted bent 120 degrees geometry to four equivalent Ge and two equivalent O atoms. All Ba–Ge bond lengths are 3.55 Å. Both Ba–O bond lengths are 2.66 Å. In the third Ba site, Ba is bonded in a distorted bent 150 degrees geometry to three Ge and two equivalent O atoms. There are one shorter (3.42 Å) and two longer (3.50 Å) Ba–Ge bond lengths. Both Ba–O bond lengths are 2.66 Å. In the fourth Ba site, Ba is bonded to twelve equivalent Ge atoms to form face-sharing BaGe12 cuboctahedra. All Ba–Ge bond lengths are 3.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ba atoms. O is bonded to four Ba atoms to form distorted corner-sharing OBa4 tetrahedra.

36 MATERIALS SCIENCE↗