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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Ge by Materials Project

Ba2Ge is Cotunnite 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 to four equivalent Ge atoms to form a mixture of edge and corner-sharing BaGe4 tetrahedra. There are a spread of Ba–Ge bond distances ranging from 3.36–3.44 Å. In the second Ba site, Ba is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. There are one shorter (3.40 Å) and two longer (3.64 Å) Ba–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to seven Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe by Materials Project

BaGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.47–3.64 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2 by Materials Project

BaGe2 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 11-coordinate geometry to eleven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.51–3.93 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.43–3.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2 by Materials Project

BaGe2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba is bonded to twelve Ge atoms to form a mixture of edge and face-sharing BaGe12 cuboctahedra. There are four shorter (3.47 Å) and eight longer (3.63 Å) Ba–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Ge39 by Materials Project

Ba7Ge39 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to fifteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.80 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.46–3.67 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to fifteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.46–3.78 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.71 Å. There are twenty-two inequivalent Ge sites. In the first Ge site, Ge is bonded to three Ba and four Ge atoms to form distorted corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.55–2.64 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.60 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. Both Ge–Ge bond lengths are 2.66 Å. In the fifth Ge site, Ge is bonded in a distorted pentagonal planar geometry to two equivalent Ba and three Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the sixth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.61–2.65 Å. In the seventh Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.64 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.59–2.61 Å. In the ninth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.51 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the tenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.56–2.62 Å. In the eleventh Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are one shorter (2.55 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the twelfth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.54 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the thirteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.55 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourteenth Ge site, Ge is bonded in a 5-coordinate geometry to two Ba and four Ge atoms. The Ge–Ge bond length is 3.08 Å. In the fifteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixteenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge and corner-sharing GeBa3Ge4 hexagonal pyramids. The Ge–Ge bond length is 2.55 Å. In the seventeenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are one shorter (2.62 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the eighteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. The Ge–Ge bond length is 2.70 Å. In the nineteenth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.65 Å. In the twentieth Ge site, Ge is bonded in a 5-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 3.12 Å. In the twenty-first Ge site, Ge is bonded in a 7-coordinate geometry to two Ba and five Ge atoms. In the twenty-second Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms.

36 MATERIALS SCIENCE↗