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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Sn3 by Materials Project

Ba5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Sn atoms to form a mixture of distorted face, edge, and corner-sharing BaSn5 trigonal bipyramids. There are a spread of Ba–Sn bond distances ranging from 3.63–3.81 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ba–Sn bond lengths are 3.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ba atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ba and one Sn atom. The Sn–Sn bond length is 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sn5 by Materials Project

Ba3Sn5 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 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.61–3.86 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.54–3.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. There are two shorter (3.04 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. The Sn–Sn bond length is 3.05 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Ba and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sn by Materials Project

Ba2Sn 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 Sn atoms to form a mixture of edge and corner-sharing BaSn4 tetrahedra. There are a spread of Ba–Sn bond distances ranging from 3.51–3.59 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Sn atoms. There are one shorter (3.63 Å) and two longer (3.79 Å) Ba–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to seven Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn5 by Materials Project

BaSn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to fourteen Sn atoms. There are two shorter (3.59 Å) and twelve longer (3.79 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Ba and four equivalent Sn atoms. There are one shorter (2.98 Å) and three longer (3.16 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a linear geometry to two equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn3 by Materials Project

BaSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Sn atoms to form a mixture of distorted face and corner-sharing BaSn12 cuboctahedra. There are six shorter (3.68 Å) and six longer (3.75 Å) Ba–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to four equivalent Ba and six equivalent Sn atoms. There are two shorter (3.07 Å) and four longer (3.34 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn by Materials Project

BaSn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.67–3.78 Å. Sn is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗