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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2(SO4)3 by Materials Project

Nd2(SO4)3 crystallizes in the monoclinic C2/c 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 2.39–2.78 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 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 S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2SO2 by Materials Project

Nd2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Nd–S bond lengths are 3.00 Å. There are three shorter (2.38 Å) and one longer (2.39 Å) Nd–O bond lengths. S2- is bonded to six equivalent Nd3+ atoms to form distorted SNd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent SNd6 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 SNd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent SNd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10S14O by Materials Project

Nd10S14O 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 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.06 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–2.97 Å. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.80–3.10 Å. The Nd–O bond length is 2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with three equivalent SNd6 octahedra, corners with two equivalent ONd4 tetrahedra, a cornercorner with one SNd5 trigonal bipyramid, edges with two equivalent SNd5 trigonal bipyramids, and a faceface with one SNd6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fourth S2- site, S2- is bonded to six Nd3+ atoms to form SNd6 octahedra that share corners with two equivalent SNd6 octahedra, corners with two equivalent ONd4 tetrahedra, corners with six equivalent SNd5 trigonal bipyramids, and faces with two equivalent SNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent SNd6 octahedra and corners with eight equivalent SNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2S3O17 by Materials Project

(Nd2S3O14)2(O2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four trioxidane molecules and one Nd2S3O14 framework. In the Nd2S3O14 framework, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.62 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.63 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Nd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Nd and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Nd atom. In the twelfth O site, O is bonded in a single-bond geometry to one Nd atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSO by Materials Project

NdSO crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to four S1- and four O2- atoms. There are a spread of Nd–S bond distances ranging from 3.10–3.15 Å. There are a spread of Nd–O bond distances ranging from 2.35–2.40 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one S1- atom. The S–S bond length is 2.11 Å. In the second S1- site, S1- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one S1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2S3O16 by Materials Project

Nd2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a single-bond geometry to one Nd atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Nd atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Nd and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Nd atom.

36 MATERIALS SCIENCE↗