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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4Si20Au3 by Materials Project

Ba4Au3Si20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.40- atoms. There are eight shorter (3.35 Å) and twelve longer (3.43 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.40- atoms. All Ba–Si bond lengths are 3.56 Å. Au is bonded in a tetrahedral geometry to four equivalent Si+0.40- atoms. All Au–Si bond lengths are 2.49 Å. There are two inequivalent Si+0.40- sites. In the first Si+0.40- site, Si+0.40- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.40- atoms. All Si–Si bond lengths are 2.41 Å. In the second Si+0.40- site, Si+0.40- is bonded in a distorted single-bond geometry to three Ba2+, one Au, and two equivalent Si+0.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Si43Au3 by Materials Project

Ba8Au3Si43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.45–3.77 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.80 Å. Au+1.33+ is bonded in a tetrahedral geometry to four Si+0.47- atoms. All Au–Si bond lengths are 2.47 Å. There are nine inequivalent Si+0.47- sites. In the first Si+0.47- site, Si+0.47- is bonded to four Ba2+ and four Si+0.47- atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si+0.47- site, Si+0.47- is bonded in a distorted single-bond geometry to three Ba2+, one Au+1.33+, and three Si+0.47- atoms. There are two shorter (2.40 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si+0.47- site, Si+0.47- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.47- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.46 Å. In the fourth Si+0.47- site, Si+0.47- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.47- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si+0.47- site, Si+0.47- is bonded in a distorted single-bond geometry to three Ba2+, one Au+1.33+, and three Si+0.47- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si+0.47- site, Si+0.47- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.41 Å. In the seventh Si+0.47- site, Si+0.47- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.34 Å. In the eighth Si+0.47- site, Si+0.47- is bonded in a 4-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.35 Å. In the ninth Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSiAu by Materials Project

BaAuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Ba–Si bond lengths are 3.57 Å. Au2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Au–Si bond lengths are 2.53 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Au2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Si21Au2 by Materials Project

Ba4Au2Si21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.65 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.73 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twelve Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.44–3.84 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. All Au–Si bond lengths are 2.49 Å. In the second Au2+ site, Au2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Au–Si bond lengths. There are thirteen inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.49 Å. In the second Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and two Si+0.57- atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.47 Å. In the fourth Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and three Si+0.57- atoms. Both Si–Si bond lengths are 2.41 Å. In the fifth Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and two Si+0.57- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and three Si+0.57- atoms. There are two shorter (2.40 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the eighth Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and three Si+0.57- atoms. Both Si–Si bond lengths are 2.41 Å. In the ninth Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.36 Å. In the tenth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.41 Å. In the eleventh Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.38 Å. In the twelfth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. In the thirteenth Si+0.57- site, Si+0.57- is bonded in a distorted tetrahedral geometry to four Si+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Si3Au by Materials Project

Ba2AuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to three equivalent Au and nine Si atoms to form a mixture of edge and face-sharing BaSi9Au3 cuboctahedra. All Ba–Au bond lengths are 3.52 Å. There are three shorter (3.52 Å) and six longer (3.56 Å) Ba–Si bond lengths. Au is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Si atoms. All Au–Si bond lengths are 2.50 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.50 Å. In the second Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Au atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Si22Au by Materials Project

Ba4AuSi22 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.31–3.48 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to one Au and fifteen Si atoms. The Ba–Au bond length is 3.56 Å. There are a spread of Ba–Si bond distances ranging from 3.45–3.82 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to two equivalent Au and twelve Si atoms. Both Ba–Au bond lengths are 3.62 Å. There are a spread of Ba–Si bond distances ranging from 3.47–3.78 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to one Au and nine Si atoms. The Ba–Au bond length is 3.59 Å. There are a spread of Ba–Si bond distances ranging from 3.45–3.73 Å. Au is bonded to four Ba and four Si atoms to form AuBa4Si4 tetrahedra that share corners with two equivalent AuBa4Si4 tetrahedra and corners with two equivalent SiBa2Si4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Au–Si bond lengths. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to three Ba, one Au, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are three shorter (2.40 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a distorted single-bond geometry to three Ba, one Au, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.48 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.47 Å. In the seventh Si site, Si is bonded in a distorted single-bond geometry to three Ba, one Au, and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are two shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to four Ba and four Si atoms. The Si–Si bond length is 2.38 Å. In the tenth Si site, Si is bonded in a 5-coordinate geometry to one Ba and four Si atoms. The Si–Si bond length is 2.34 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to one Ba and four Si atoms. The Si–Si bond length is 2.36 Å. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to one Ba and four Si atoms. In the thirteenth Si site, Si is bonded to two equivalent Ba and four Si atoms to form distorted SiBa2Si4 tetrahedra that share corners with two equivalent AuBa4Si4 tetrahedra and corners with two equivalent SiBa2Si4 tetrahedra. In the fourteenth Si site, Si is bonded in a 4-coordinate geometry to four Ba and four Si atoms.

36 MATERIALS SCIENCE↗