Materials Data on HoInGe2O7 by Materials Project

Abstract

HoInGe2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.22–2.38 Å. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent HoO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.18–2.26 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 HoO6 pentagonal pyramids, corners with three equivalent InO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. 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 HoO6 pentagonal pyramids, corners with three equivalent InO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one In3+, and one Ge4+ atom.