Materials Data on La2(GeO3)3 by Materials Project

Abstract

La2(GeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.98 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, and edges with two equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–2.04 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent GeO6 octahedra and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ge–O bond distances ranging from 1.82–1.97 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom.