Materials Data on TbInGe2O7 by Materials Project

Abstract

InTbGe2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent InO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.43 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six GeO4 tetrahedra and edges with three equivalent TbO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent TbO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent TbO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one In3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one In3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom.