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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdS2 by Materials Project

NdS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.17 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one S+1.50- atom. The S–S bond length is 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdS by Materials Project

NdS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–S bond lengths are 2.88 Å. S2- is bonded to six equivalent Nd2+ atoms to form a mixture of edge and corner-sharing SNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdS2 by Materials Project

NdS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Nd–S bond lengths are 3.28 Å. S+1.50- is bonded to six equivalent Nd3+ and six equivalent S+1.50- atoms to form a mixture of edge, corner, and face-sharing SNd6S6 cuboctahedra. All S–S bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3S4 by Materials Project

Nd3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd+2.67+ is bonded to eight equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing NdS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.06 Å) Nd–S bond lengths. S2- is bonded to six equivalent Nd+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing SNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2S3 by Materials Project

Nd2S3 crystallizes in the tetragonal I-42d 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 2.83–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to eight S2- atoms to form a mixture of distorted edge, corner, and face-sharing NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.86–3.05 Å. In the third Nd3+ site, Nd3+ is bonded to eight S2- atoms to form a mixture of distorted edge, corner, and face-sharing NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the third S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SNd5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2S3 by Materials Project

Nd2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted edge-sharing NdS7 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.83–3.03 Å. In the second 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 2.84–3.12 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 square pyramids. In the third S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10S19 by Materials Project

Nd10S19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine S+1.58- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.17 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine S+1.58- atoms. There are a spread of Nd–S bond distances ranging from 2.90–2.99 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S+1.58- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.12 Å. There are six inequivalent S+1.58- sites. In the first S+1.58- site, S+1.58- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms. In the second S+1.58- site, S+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the third S+1.58- site, S+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the fourth S+1.58- site, S+1.58- is bonded in a 5-coordinate geometry to four Nd3+ and one S+1.58- atom. The S–S bond length is 2.16 Å. In the fifth S+1.58- site, S+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the sixth S+1.58- site, S+1.58- is bonded in a 5-coordinate geometry to four Nd3+ and one S+1.58- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdS2 by Materials Project

NdS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Nd–S bond distances ranging from 2.91–3.01 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdS3 by Materials Project

NdS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd2+ is bonded to twelve equivalent S+0.67- atoms to form a mixture of distorted corner and face-sharing NdS12 cuboctahedra. There are six shorter (2.88 Å) and six longer (3.24 Å) Nd–S bond lengths. S+0.67- is bonded in a 2-coordinate geometry to four equivalent Nd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5S9 by Materials Project

Nd5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.00 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.05 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.02 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.11 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.12 Å. There are ten inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the second S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the third S+1.56- site, S+1.56- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four S+1.56- atoms. There are a spread of S–S bond distances ranging from 2.49–2.77 Å. In the fourth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the fifth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the sixth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the seventh S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the eighth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the ninth S+1.56- site, S+1.56- is bonded in a 6-coordinate geometry to four Nd+2.80+ and two equivalent S+1.56- atoms. In the tenth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Nd+2.80+ and one S+1.56- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5S4 by Materials Project

Nd5S4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nd5S4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six S atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.84 Å) and three longer (2.90 Å) Nd–S bond lengths. In the second Nd site, Nd is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nd–S bond lengths are 2.88 Å. In the third Nd site, Nd is bonded in a distorted T-shaped geometry to three equivalent S atoms. All Nd–S bond lengths are 2.85 Å. There are two inequivalent S sites. In the first S site, S is bonded to six Nd atoms to form a mixture of corner and edge-sharing SNd6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S site, S is bonded to six Nd atoms to form a mixture of corner and edge-sharing SNd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4S7 by Materials Project

Nd4S7 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Nd+2.50+ is bonded in a 8-coordinate geometry to eight S+1.43- atoms. There are a spread of Nd–S bond distances ranging from 2.90–2.96 Å. There are three inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a 8-coordinate geometry to four equivalent Nd+2.50+ atoms. In the second S+1.43- site, S+1.43- is bonded to five equivalent Nd+2.50+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids. In the third S+1.43- site, S+1.43- is bonded in a 6-coordinate geometry to four equivalent Nd+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5S8 by Materials Project

Nd5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S+1.88- atoms to form NdS6 octahedra that share corners with three equivalent NdS4 tetrahedra and edges with six equivalent NdS6 octahedra. There are three shorter (2.78 Å) and three longer (2.91 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded to four equivalent S+1.88- atoms to form corner-sharing NdS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Nd–S bond lengths are 2.73 Å. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted T-shaped geometry to three equivalent Nd3+ atoms. In the second S+1.88- site, S+1.88- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 trigonal pyramids.

36 MATERIALS SCIENCE↗