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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 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 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↗