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DOE OSTI2020

Materials Data on TaBO4 by Materials Project

TaBO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ta5+ is bonded to eight equivalent O2- atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent BO4 tetrahedra, edges with four equivalent TaO8 hexagonal bipyramids, and edges with two equivalent BO4 tetrahedra. There are four shorter (2.06 Å) and four longer (2.11 Å) Ta–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent TaO8 hexagonal bipyramids and edges with two equivalent TaO8 hexagonal bipyramids. All B–O bond lengths are 1.48 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ta5+ and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ta(BO)2 by Materials Project

Ta(BO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Ta(BO)2 clusters. Ta4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ta–O bond lengths are 1.96 Å. B is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.31 Å. O2- is bonded in a bent 150 degrees geometry to one Ta4+ and one B atom.

36 MATERIALS SCIENCE↗