Materials Data on NaNd9(Ge3O13)2 by Materials Project

Abstract

NaNd9(Ge3O13)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.67 Å) Na–O bond lengths. There are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.84 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.93 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.86 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NdO7 pentagonal bipyramids, corners with four GeO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.33–2.71 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 two equivalent NdO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nd3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nd3+, and one Ge4+ atom.