Materials Data on Ba8CuSi16 by Materials Project

Abstract

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.