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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdBrO by Materials Project

NdOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOBr sheet oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Nd–O bond lengths are 2.34 Å. All Nd–Br bond lengths are 3.28 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdBrO2 by Materials Project

NdO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. There are one shorter (3.01 Å) and two longer (3.20 Å) Nd–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Nd and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to three equivalent Nd and one O atom to form a mixture of corner and edge-sharing ONd3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd atoms.

36 MATERIALS SCIENCE↗
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 Nd2Br2O by Materials Project

Nd2OBr2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Nd2OBr2 cluster. Nd2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Nd–O bond length is 2.15 Å. The Nd–Br bond length is 2.72 Å. O2- is bonded in a linear geometry to two equivalent Nd2+ atoms. Br1- is bonded in a single-bond geometry to one Nd2+ atom.

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↗