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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdHO2 by Materials Project

NdOOH crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(HO)3 by Materials Project

Nd(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.52 Å) and six longer (2.54 Å) Nd–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(HO)3 by Materials Project

Nd(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.52–2.57 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdHO by Materials Project

NdHO is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.57 Å. All Nd–O bond lengths are 2.35 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.47 Å. All Nd–O bond lengths are 2.39 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.43 Å. All Nd–O bond lengths are 2.41 Å. H1- is bonded to four Nd3+ atoms to form HNd4 tetrahedra that share corners with eight equivalent HNd4 tetrahedra, corners with eight equivalent ONd4 tetrahedra, edges with two equivalent HNd4 tetrahedra, and edges with four equivalent ONd4 tetrahedra. O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with eight equivalent HNd4 tetrahedra, corners with eight equivalent ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with four equivalent HNd4 tetrahedra.

36 MATERIALS SCIENCE↗