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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSi2 by Materials Project

BaSi2 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 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.63 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.82 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi6 by Materials Project

BaSi6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eighteen Si atoms. There are a spread of Ba–Si bond distances ranging from 3.22–3.66 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to three equivalent Ba and four Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba and four Si atoms. Both Si–Si bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Si4 by Materials Project

Ba3Si4 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 Si atoms. There are four shorter (3.34 Å) and four longer (3.55 Å) Ba–Si bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.66 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.58–3.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ba and three Si atoms. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi by Materials Project

BaSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.67 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi2 by Materials Project

BaSi2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Si atoms. There are six shorter (3.41 Å) and two longer (3.44 Å) Ba–Si bond lengths. Si is bonded in a 7-coordinate geometry to four equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi2 by Materials Project

BaSi2 is hexagonal omega structure structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Ba–Si bond lengths are 3.32 Å. Si is bonded in a 6-coordinate geometry to three equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi2 by Materials Project

BaSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing BaSi12 cuboctahedra. All Ba–Si bond lengths are 3.49 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Si by Materials Project

Ba2Si is Cotunnite structured and 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 in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (3.38 Å) and two longer (3.62 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing BaSi4 tetrahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.42 Å. Si4- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi2 by Materials Project

BaSi2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted q4 geometry to ten equivalent Si atoms. There are two shorter (3.36 Å) and eight longer (3.61 Å) Ba–Si bond lengths. Si is bonded in a 6-coordinate geometry to five equivalent Ba and one Si atom. The Si–Si bond length is 2.17 Å.

36 MATERIALS SCIENCE↗