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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd(SeO4)3 by Materials Project

Nd(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.48 Å) and six longer (2.51 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. The O–Se bond length is 1.67 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. The O–Se bond length is 1.68 Å. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. The O–Se bond length is 1.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(SeO4)3 by Materials Project

Nd2(SeO4)3 crystallizes in the monoclinic C2/c 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 2.37–2.61 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNd(SeO4)2 by Materials Project

KNd(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.38 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.76 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nd3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nd3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nd3+, and one Se6+ 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↗
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 Nd3Ti3(SeO4)2 by Materials Project

Nd3Ti3O8Se2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Nd–Se bond lengths are 3.10 Å. There are a spread of Nd–O bond distances ranging from 2.43–2.45 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 9-coordinate geometry to two equivalent Se2- and seven O2- atoms. Both Nd–Se bond lengths are 3.06 Å. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 7-coordinate geometry to four Se2- and three O2- atoms. There are a spread of Nd–Se bond distances ranging from 3.03–3.14 Å. There are two shorter (2.33 Å) and one longer (2.46 Å) Nd–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and an edgeedge with one TiSeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to one Se2- and five O2- atoms to form distorted TiSeO5 trigonal bipyramids that share corners with two equivalent TiSeO5 trigonal bipyramids and an edgeedge with one TiO6 octahedra. The Ti–Se bond length is 3.05 Å. There are a spread of Ti–O bond distances ranging from 1.82–2.04 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Nd+2.67+ atoms to form distorted SeNd5 square pyramids that share corners with four equivalent ONd3Ti tetrahedra, edges with four equivalent SeNd5 square pyramids, and an edgeedge with one ONd3Ti tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd+2.67+, one Ti4+, and two equivalent O2- atoms. Both Se–O bond lengths are 3.34 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd+2.67+, one Ti4+, and two equivalent Se2- atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd+2.67+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Nd+2.67+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with four equivalent SeNd5 square pyramids, corners with two equivalent ONd3Ti tetrahedra, an edgeedge with one SeNd5 square pyramid, and edges with two equivalent ONd3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd+2.67+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd+2.67+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗