Materials Data on Tb3GaO6 by Materials Project

Abstract

Tb3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent TbO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.29–2.46 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.61 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TbO7 pentagonal bipyramid and an edgeedge with one TbO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Ga3+ atom to form distorted OTb3Ga tetrahedra that share corners with eight equivalent OTb4 tetrahedra, corners with four equivalent OTb3Ga trigonal pyramids, and edges with two equivalent OTb3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with six OTb3Ga tetrahedra, corners with six equivalent OTb3Ga trigonal pyramids, edges with three equivalent OTb4 tetrahedra, and an edgeedge with one OTb3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Tb3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OTb3Ga trigonal pyramids.