Materials Data on Nd7(BrO6)3 by Materials Project

Nd7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one Nd7O18 framework. In the Nd7O18 framework, there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.60 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.76 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.61 Å) Nd–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Nd3+ and one O2- atom.