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DOE OSTI2020

Materials Data on Nd(NiSb)2 by Materials Project

Nd(NiSb)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Nd–Sb bond lengths are 3.41 Å. Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.50 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ni+1.50+, and one Sb3- atom. The Sb–Sb bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(NiSb)2 by Materials Project

Nd(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.37 Å) and four longer (3.46 Å) Nd–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.51 Å) and four longer (2.57 Å) Ni–Sb bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.57 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Nd3+ and five Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiSb by Materials Project

NdNiSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing NdSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Nd–Sb bond lengths are 3.26 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.53 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiSb2 by Materials Project

NdNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.31 Å) and four longer (3.34 Å) Nd–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗