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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd(BrO6)3 by Materials Project

Nd(O6Br)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four Nd(O6Br)3 clusters. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.38–3.13 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the fourth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the fifth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.45 Å. In the seventh O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) O–O bond length. In the eighth O site, O is bonded in a single-bond geometry to one Nd atom. In the ninth O site, O is bonded in a single-bond geometry to one Nd atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Nd and two equivalent O atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nd and two O atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗