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↗