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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(Ni2B)6 by Materials Project

Ba(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ba–B bond lengths are 3.26 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.16 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ba2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(Ni3B2)3 by Materials Project

(Ba)2(Ni3B2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of twelve barium molecules and one Ni3B2 framework. In the Ni3B2 framework, there are two inequivalent Ni+1.56+ sites. In the first Ni+1.56+ site, Ni+1.56+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. In the second Ni+1.56+ site, Ni+1.56+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.08 Å) and two longer (2.11 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to six Ni+1.56+ and one B3- atom. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗