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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(SiNi)2 by Materials Project

Ba(NiSi)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (3.34 Å) and two longer (3.47 Å) Ba–Si bond lengths. Ni3+ is bonded to four equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing NiSi4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.30 Å) Ni–Si bond lengths. Si4- is bonded in a 5-coordinate geometry to two equivalent Ba2+, four equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Si3Ni by Materials Project

Ba2NiSi3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to two equivalent Ni and ten Si atoms to form a mixture of distorted face and corner-sharing BaSi10Ni2 cuboctahedra. Both Ba–Ni bond lengths are 3.57 Å. There are a spread of Ba–Si bond distances ranging from 3.55–3.70 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to one Ni and eight Si atoms. The Ba–Ni bond length is 3.29 Å. There are four shorter (3.34 Å) and four longer (3.46 Å) Ba–Si bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ba and six equivalent Si atoms. All Ni–Si bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Ba and six equivalent Si atoms. All Ni–Si bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to six Ba, two equivalent Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ba, two equivalent Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Si43Ni3 by Materials Project

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.

36 MATERIALS SCIENCE↗