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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 Ba3Ge4 by Materials Project

Ba3Ge4 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P4_2/mnm 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 Ge atoms. There are four shorter (3.37 Å) and four longer (3.59 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.72 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.62–3.79 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. The Ge–Ge bond length is 2.64 Å.

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 Ba6Ge25 by Materials Project

Ba6Ge25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to nineteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.75 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to twelve Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.40–3.99 Å. In the third Ba site, Ba is bonded in a distorted body-centered cubic geometry to eight Ge atoms. There are six shorter (3.48 Å) and two longer (3.99 Å) Ba–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ba and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Ba and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to three Ba and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a distorted trigonal bipyramidal geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Ba and four Ge atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Ba and four Ge atoms. The Ge–Ge bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ge4 by Materials Project

Ba3Ge4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.36–3.55 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are six shorter (3.42 Å) and two longer (3.63 Å) Ba–Ge bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.65 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.69 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.57–3.71 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.63 Å) and one longer (2.92 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe5 by Materials Project

BaGe5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to fifteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.41–3.77 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.65–2.70 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Ba and six Ge atoms. There are one shorter (2.62 Å) and two longer (2.91 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe3 by Materials Project

BaGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Ge atoms to form a mixture of distorted corner and face-sharing BaGe12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.60 Å) Ba–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to four equivalent Ba and six equivalent Ge atoms. There are two shorter (2.61 Å) and four longer (3.03 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ge5 by Materials Project

Ba3Ge5 crystallizes in the orthorhombic Cmcm 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 Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.70 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ba and four Ge atoms. Both Ge–Ge bond lengths are 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ge3 by Materials Project

Ba2Ge3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.47–3.75 Å. There are three 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 one shorter (2.46 Å) and two longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to six equivalent Ba and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Ba and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe6 by Materials Project

BaGe6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to eighteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.38–3.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. 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 7-coordinate geometry to three equivalent Ba and four Ge atoms. There are one shorter (2.58 Å) and two longer (2.60 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe3 by Materials Project

BaGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.51–3.70 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.47 Å) and eight longer (3.51 Å) Ba–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ba and five Ge atoms. There are one shorter (2.54 Å) and four longer (2.83 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ba and five Ge atoms. There are one shorter (2.53 Å) and two longer (2.88 Å) Ge–Ge 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↗