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DOE OSTI2020

Materials Data on BaCu9Si4 by Materials Project

BaCu9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ba–Si bond lengths are 3.42 Å. There are three inequivalent Cu+1.56+ sites. In the first Cu+1.56+ site, Cu+1.56+ is bonded in a 7-coordinate geometry to three Cu+1.56+ and four equivalent Si4- atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Cu–Cu bond lengths. There are two shorter (2.54 Å) and two longer (2.58 Å) Cu–Si bond lengths. In the second Cu+1.56+ site, Cu+1.56+ is bonded in a 4-coordinate geometry to one Cu+1.56+ and four equivalent Si4- atoms. The Cu–Cu bond length is 2.57 Å. There are a spread of Cu–Si bond distances ranging from 2.46–2.61 Å. In the third Cu+1.56+ site, Cu+1.56+ is bonded in a 12-coordinate geometry to eight Cu+1.56+ and four equivalent Si4- atoms. All Cu–Si bond lengths are 2.45 Å. Si4- is bonded to two equivalent Ba2+, nine Cu+1.56+, and one Si4- atom to form a mixture of distorted face and corner-sharing SiBa2Cu9Si cuboctahedra. The Si–Si bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CuSi16 by Materials Project

Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and nine Si atoms. The Ba–Cu bond length is 3.40 Å. There are a spread of Ba–Si bond distances ranging from 3.19–3.78 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.76 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Cu and six Si atoms. The Ba–Cu bond length is 3.23 Å. There are a spread of Ba–Si bond distances ranging from 3.29–3.55 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 2.94–3.53 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Ba–Si bond distances ranging from 3.24–3.64 Å. In the sixth Ba site, Ba is bonded to one Cu and seven Si atoms to form distorted corner-sharing BaCuSi7 hexagonal bipyramids. The Ba–Cu bond length is 3.59 Å. There are a spread of Ba–Si bond distances ranging from 3.26–3.65 Å. In the seventh Ba site, Ba is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.04–3.83 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to one Cu and nine Si atoms. The Ba–Cu bond length is 3.14 Å. There are a spread of Ba–Si bond distances ranging from 3.22–3.84 Å. Cu is bonded in a 8-coordinate geometry to four Ba and four Si atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.75 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Ba and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.47 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Ba, one Cu, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.60 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.66 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to three Ba, one Cu, and two Si atoms. There are one shorter (2.38 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, one Cu, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to five Ba and two Si atoms to form distorted corner-sharing SiBa5Si2 pentagonal bipyramids. The Si–Si bond length is 2.28 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.38 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Ba, one Cu, and three Si atoms. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Ba and three Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Ba and two Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.28 Å. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to four Ba and two Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cu2Si21 by Materials Project

Ba4Cu2Si21 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 3.29–3.51 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 3.38–3.60 Å. In the third 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 3.40–3.59 Å. In the fourth 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 3.38–3.61 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. All Cu–Si bond lengths are 2.39 Å. In the second Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–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 distorted tetrahedral geometry to four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.46 Å. In the second Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, 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 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 two shorter (2.41 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.42 Å. In the fifth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the sixth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the seventh Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. Both Si–Si bond lengths are 2.42 Å. In the eighth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. The Si–Si bond length is 2.47 Å. In the ninth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.48 Å. In the tenth Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. In the eleventh Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. The Si–Si bond length is 2.50 Å. In the twelfth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms. In the thirteenth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to three Ba2+, one Cu2+, and three Si+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cu3Si20 by Materials Project

Ba4Cu3Si20 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+0.80- atoms. There are eight shorter (3.30 Å) and twelve longer (3.45 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.80- atoms. All Ba–Si bond lengths are 3.47 Å. Cu+2.67+ is bonded in a tetrahedral geometry to four equivalent Si+0.80- atoms. All Cu–Si bond lengths are 2.38 Å. There are two inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.80- atoms. There are one shorter (2.38 Å) and three longer (2.41 Å) Si–Si bond lengths. In the second Si+0.80- site, Si+0.80- is bonded in a 7-coordinate geometry to three Ba2+, one Cu+2.67+, and three Si+0.80- atoms. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CuSi16 by Materials Project

Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight 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 3.43–3.64 Å. In the second 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 3.40–3.64 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent Cu and nine Si atoms. Both Ba–Cu bond lengths are 3.49 Å. There are a spread of Ba–Si bond distances ranging from 3.41–3.68 Å. In the fourth 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 3.42–3.64 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and ten Si atoms. The Ba–Cu bond length is 3.14 Å. There are a spread of Ba–Si bond distances ranging from 3.45–3.86 Å. In the sixth 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 3.47–3.99 Å. In the seventh 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 3.45–3.98 Å. In the eighth Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and ten Si atoms. The Ba–Cu bond length is 3.13 Å. There are a spread of Ba–Si bond distances ranging from 3.32–3.79 Å. Cu is bonded to four Ba and three Si atoms to form distorted corner-sharing CuBa4Si3 pentagonal bipyramids. There are one shorter (2.25 Å) and two longer (2.33 Å) Cu–Si bond lengths. There are twelve 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 (2.41 Å) and one longer (2.48 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. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to three Ba, one Cu, and three Si atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth 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 seventh 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 eighth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to five Ba, one Cu, and three Si atoms. The Si–Si bond length is 2.66 Å. In the tenth 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. In the eleventh 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. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗