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DOE OSTI2020

Materials Data on NdH5(SeO4)2 by Materials Project

NdH5(SeO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.55 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.80 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NdH5(SeO4)2 by Materials Project

NdH3Se2O7H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four water molecules and one NdH3Se2O7 framework. In the NdH3Se2O7 framework, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.57 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗