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DOE OSTI2020

Materials Data on LaNiSb by Materials Project

LaNiSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La2+ is bonded to six equivalent Sb3- atoms to form a mixture of edge, face, and corner-sharing LaSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. All La–Sb bond lengths are 3.31 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent La2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaNiSb2 by Materials Project

LaNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.34 Å) and four longer (3.40 Å) La–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-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 La3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗