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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2SeO2 by Materials Project

Nd2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Nd–Se bond lengths are 3.09 Å. There are one shorter (2.38 Å) and three longer (2.40 Å) Nd–O bond lengths. Se2- is bonded to six equivalent Nd3+ atoms to form distorted SeNd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent SeNd6 octahedra, and edges with six equivalent ONd4 tetrahedra. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent SeNd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent SeNd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Se3O4 by Materials Project

Nd4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.18 Å. There are three shorter (2.37 Å) and one longer (2.40 Å) Nd–O bond lengths. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.17 Å. There are two shorter (2.31 Å) and two longer (2.36 Å) Nd–O bond lengths. In the third Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to four equivalent Se and four O2- atoms. All Nd–Se bond lengths are 3.18 Å. There are two shorter (2.36 Å) and two longer (2.39 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to four Nd2+ and two Se atoms. There are one shorter (2.53 Å) and one longer (3.04 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 2-coordinate geometry to two equivalent Nd2+ and two equivalent Se atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSeO by Materials Project

NdSeO crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Se1- and four equivalent O2- atoms. All Nd–Se bond lengths are 3.23 Å. There are two shorter (2.38 Å) and two longer (2.42 Å) Nd–O bond lengths. Se1- is bonded in a 5-coordinate geometry to four equivalent Nd3+, five equivalent Se1-, and two equivalent O2- atoms. There are one shorter (2.44 Å) and four longer (3.26 Å) Se–Se bond lengths. Both Se–O bond lengths are 3.49 Å. O2- is bonded to four equivalent Nd3+ and two equivalent Se1- atoms to form a mixture of distorted corner and edge-sharing ONd4Se2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Se14O by Materials Project

Nd10Se14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.18 Å. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Nd–Se bond distances ranging from 2.91–3.24 Å. The Nd–O bond length is 2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Nd3+ atoms. In the second Se2- site, Se2- is bonded to six Nd3+ atoms to form SeNd6 octahedra that share corners with two equivalent SeNd6 octahedra, corners with two equivalent ONd4 tetrahedra, corners with six equivalent SeNd5 trigonal bipyramids, and faces with two equivalent SeNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourth Se2- site, Se2- is bonded to five Nd3+ atoms to form distorted SeNd5 trigonal bipyramids that share corners with three equivalent SeNd6 octahedra, corners with two equivalent ONd4 tetrahedra, a cornercorner with one SeNd5 trigonal bipyramid, edges with two equivalent SeNd5 trigonal bipyramids, and a faceface with one SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent SeNd6 octahedra and corners with eight equivalent SeNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

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 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↗