Materials Data on LaGaGe2O7 by Materials Project

Abstract

LaGaGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.04 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 a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Ge4+ atoms.