Materials Data on Ba8Si43Ni3 by Materials Project

Abstract

Ba8Ni3Si43 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 4-coordinate geometry to twenty Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.24–3.60 Å. In the second 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 3.40–3.74 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 3.40–3.74 Å. Ni+1.33+ is bonded in a tetrahedral geometry to four Si+0.47- atoms. All Ni–Si bond lengths are 2.26 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 (2.45 Å) and two longer (2.46 Å) Si–Si bond lengths. In the second Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to three Ba2+, one Ni+1.33+, and three Si+0.47- atoms. There are two shorter (2.43 Å) and one longer (2.57 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 two shorter (2.41 Å) and one longer (2.51 Å) Si–Si bond lengths. 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 (2.41 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 8-coordinate geometry to three Ba2+, one Ni+1.33+, and three Si+0.47- atoms. Both Si–Si bond lengths are 2.43 Å. In the sixth Si+0.47- site, Si+0.47- is bonded in a distorted body-centered cubic geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.37 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 2.36 Å. In the eighth 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 2.35 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 2.36 Å.