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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Ga5Sn by Materials Project

Ba5Ga5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to nine Ga and one Sn atom. There are three shorter (3.51 Å) and six longer (3.57 Å) Ba–Ga bond lengths. The Ba–Sn bond length is 3.64 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to six Ga and three equivalent Sn atoms. There are three shorter (3.65 Å) and three longer (3.76 Å) Ba–Ga bond lengths. All Ba–Sn bond lengths are 4.15 Å. In the third Ba site, Ba is bonded to two equivalent Ga and three equivalent Sn atoms to form corner-sharing BaGa2Sn3 trigonal bipyramids. Both Ba–Ga bond lengths are 3.59 Å. All Ba–Sn bond lengths are 3.51 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to six Ba and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Ga atoms. Sn is bonded to eleven Ba atoms to form distorted face-sharing SnBa11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4GaSn3 by Materials Project

Ba4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to one Ga and six Sn atoms. The Ba–Ga bond length is 3.73 Å. There are four shorter (3.64 Å) and two longer (3.76 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ba–Ga bond lengths are 3.73 Å. There are four shorter (3.66 Å) and one longer (3.71 Å) Ba–Sn bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ba–Ga bond lengths are 3.65 Å. There are two shorter (3.70 Å) and one longer (3.72 Å) Ba–Sn bond lengths. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Sn atoms. There are four shorter (3.64 Å) and three longer (3.76 Å) Ba–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGaSn by Materials Project

BaGaSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to six equivalent Ga and three equivalent Sn atoms. There are a spread of Ba–Ga bond distances ranging from 3.59–3.72 Å. All Ba–Sn bond lengths are 3.51 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ga atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Ga–Ga bond lengths. Sn is bonded to three equivalent Ba and three equivalent Sn atoms to form distorted edge-sharing SnBa3Sn3 octahedra. There are two shorter (2.93 Å) and one longer (2.94 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ga22Sn by Materials Project

Ba4Ga22Sn crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to thirteen Ga and one Sn atom. There are a spread of Ba–Ga bond distances ranging from 3.29–3.72 Å. The Ba–Sn bond length is 3.61 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent Ba, three equivalent Ga, and one Sn atom. All Ga–Ga bond lengths are 2.57 Å. The Ga–Sn bond length is 2.69 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Ba and four Ga atoms. The Ga–Ga bond length is 2.57 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGa3Sn by Materials Project

BaGa3Sn crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Ga and four equivalent Sn atoms. There are a spread of Ba–Ga bond distances ranging from 3.56–3.76 Å. All Ba–Sn bond lengths are 3.71 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ba, four equivalent Ga, and one Sn atom. All Ga–Ga bond lengths are 2.69 Å. The Ga–Sn bond length is 2.80 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba, two equivalent Ga, and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.86 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Ga atoms.

36 MATERIALS SCIENCE↗