Materials Data on CaTb2O4 by Materials Project

Abstract

CaTb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.54–2.82 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Tb–O bond distances ranging from 2.19–2.40 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Tb–O bond distances ranging from 2.23–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tb3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tb3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Tb3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OCa2Tb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tb3+ atoms.