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DOE OSTI2020

Materials Data on BaGeO3 by Materials Project

BaGeO3 crystallizes in the orthorhombic P2_12_12_1 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 2.69–3.34 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeO by Materials Project

Ba3GeO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent O atoms. There are one shorter (3.34 Å) and one longer (3.49 Å) Ba–Ge bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent O atoms. There are a spread of Ba–Ge bond distances ranging from 3.35–3.83 Å. There are one shorter (2.78 Å) and one longer (2.79 Å) Ba–O bond lengths. Ge is bonded in a 8-coordinate geometry to eight Ba atoms. O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2O5 by Materials Project

BaGe2O5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, edges with three equivalent GeO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent GeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. 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 equivalent BaO12 cuboctahedra, corners with four equivalent GeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ge–O bond distances ranging from 1.86–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent 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 three equivalent Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Ba2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe4O9 by Materials Project

BaGe4O9 crystallizes in the trigonal P321 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 2.76–3.26 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 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 four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.77 Å) and two longer (1.81 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 54–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2O5 by Materials Project

BaGe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.76–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.26 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–3.21 Å. There are nine inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Ge–O bond distances ranging from 1.72–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO6 octahedra, corners with three GeO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, and an edgeedge with one GeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.86–2.09 Å. In the third Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 1.86–2.47 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO6 octahedra, corners with two GeO4 tetrahedra, and corners with two equivalent GeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.91–1.97 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the seventh Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ge–O bond distances ranging from 1.80–2.13 Å. In the eighth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO4 tetrahedra and edges with two equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.84–2.19 Å. In the ninth Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–2.04 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. 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 to two Ba2+ and two Ge4+ atoms to form distorted corner-sharing OBa2Ge2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba21Ge2O5 by Materials Project

Ba21Ge2O5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Ba, one Ge, and one O atom. There are two shorter (4.69 Å) and one longer (4.89 Å) Ba–Ba bond lengths. The Ba–Ge bond length is 3.95 Å. The Ba–O bond length is 2.72 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to two equivalent Ge and three O atoms. Both Ba–Ge bond lengths are 3.77 Å. There are one shorter (2.69 Å) and two longer (2.86 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to sixteen Ba atoms. All Ba–Ba bond lengths are 4.61 Å. In the fourth Ba site, Ba is bonded in a 2-coordinate geometry to fourteen Ba atoms. Ge is bonded to twelve Ba atoms to form GeBa12 cuboctahedra that share corners with six equivalent GeBa12 cuboctahedra and faces with eight OBa6 octahedra. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, faces with three equivalent GeBa12 cuboctahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the second O site, O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share faces with four equivalent GeBa12 cuboctahedra and faces with four equivalent OBa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GeO4 by Materials Project

Ba2GeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with four equivalent BaO6 pentagonal pyramids, corners with two equivalent GeO4 tetrahedra, edges with two equivalent BaO6 octahedra, edges with two equivalent BaO6 pentagonal pyramids, and edges with two equivalent GeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.77 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with four equivalent BaO6 octahedra, corners with four equivalent BaO6 pentagonal pyramids, corners with four equivalent GeO4 tetrahedra, edges with two equivalent BaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–76°. There are a spread of Ba–O bond distances ranging from 2.64–2.80 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent BaO6 pentagonal pyramids, edges with two equivalent BaO6 octahedra, and an edgeedge with one BaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GeO4 by Materials Project

Ba2GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four 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 distorted single-bond geometry to five Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeO5 by Materials Project

Ba3GeO5 crystallizes in the tetragonal I4/mcm 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 2.68–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.08 Å) Ba–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeO5 by Materials Project

Ba3GeO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share a cornercorner with one BaO6 octahedra, corners with two BaO6 pentagonal pyramids, corners with four GeO4 tetrahedra, faces with two BaO6 octahedra, and faces with two BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.70–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share a cornercorner with one BaO6 octahedra, corners with two equivalent BaO6 pentagonal pyramids, corners with four GeO4 tetrahedra, faces with two equivalent BaO6 octahedra, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.70–2.79 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two equivalent BaO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, corners with four GeO4 tetrahedra, edges with two equivalent BaO6 octahedra, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ba–O bond distances ranging from 2.66–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.93 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, corners with four GeO4 tetrahedra, edges with two BaO6 octahedra, and faces with two BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ba–O bond distances ranging from 2.65–2.93 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six BaO6 octahedra and corners with three BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three BaO6 octahedra and corners with six BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three BaO6 octahedra and corners with three BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There is three shorter (1.79 Å) and one longer (1.80 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of corner and face-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like 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 distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. The corner-sharing octahedra tilt angles range from 11–65°. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, corners with three equivalent OBa3Ge tetrahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eleventh O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with three equivalent OBa3Ge tetrahedra and faces with two OBa6 octahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeO5 by Materials Project

Ba3GeO5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.83 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two equivalent BaO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, corners with four GeO4 tetrahedra, edges with two equivalent BaO6 pentagonal pyramids, and faces with two equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ba–O bond distances ranging from 2.71–2.81 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share a cornercorner with one BaO6 octahedra, corners with two equivalent BaO6 pentagonal pyramids, corners with four GeO4 tetrahedra, edges with two equivalent BaO6 octahedra, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.70–2.78 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent BaO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.79 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There is three shorter (1.79 Å) and one longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with six equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. The corner-sharing octahedra tilt angles range from 11–63°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, corners with three equivalent OBa3Ge tetrahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with six OBa3Ge tetrahedra and faces with two OBa6 octahedra. In the seventh O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, corners with three equivalent OBa3Ge tetrahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. The corner-sharing octahedra tilt angles range from 8–65°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeO5 by Materials Project

Ba3GeO5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.28 Å. In the second 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 2.70–3.23 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ba2+ atoms to form distorted corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GeO4 by Materials Project

Ba2GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.80 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one BaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.57–3.14 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 2.61–3.21 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 2.65–3.21 Å. 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 BaO6 octahedra and an edgeedge with one BaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-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 to three Ba2+ and one Ge4+ atom to form corner-sharing OBa3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GeO4 by Materials Project

Ba2GeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four 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 2.63–2.98 Å. In the second 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 2.74–3.13 Å. In the third 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 2.65–2.96 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 2.62–3.16 Å. There are two 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 1.78–1.80 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 1.78–1.81 Å. There are eight 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 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-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 1-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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GeO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGeO3 by Materials Project

BaGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Ba–O bond lengths are 2.81 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ge9O22 by Materials Project

Ba3Ge9O22 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.19 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the seventh Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.94 Å. In the eighth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.96 Å. In the ninth Ge site, Ge is bonded to five O atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.84–1.88 Å. In the tenth Ge site, Ge is bonded to five O atoms to form distorted corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.83–1.87 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ba and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Ge atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe3O8 by Materials Project

BaGe3O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six GeO6 octahedra, edges with four equivalent BaO12 cuboctahedra, edges with six GeO6 octahedra, and faces with two GeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Ba–O bond distances ranging from 2.88–3.13 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with four equivalent BaO12 cuboctahedra, corners with two GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, and edges with four GeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.88–1.98 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with three GeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. In the third Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three GeO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with three GeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ba and three Ge atoms. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Ba and two Ge atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ba and three Ge atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ba and three Ge atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ba and three Ge atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Ba and two Ge atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ge atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ge atom.

36 MATERIALS SCIENCE↗