Materials Data on TaBO4 by Materials Project

Abstract

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.