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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaNiB2 by Materials Project

TaNiB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.55 Å. Ni1+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.17 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to five equivalent Ta5+, two equivalent Ni1+, and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta5+, three equivalent Ni1+, and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(Ni10B3)2 by Materials Project

Ta3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted cuboctahedral geometry to twelve equivalent Ni atoms. All Ta–Ni bond lengths are 2.56 Å. In the second Ta site, Ta is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ta–Ni bond lengths are 2.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Ta and three equivalent B atoms to form a mixture of edge and corner-sharing NiTaB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2(Ni7B2)3 by Materials Project

Ta2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ta–Ni bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to one Ta and three equivalent B atoms to form a mixture of edge and corner-sharing NiTaB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗