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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbNiSb by Materials Project

TbNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Tb–Ni bond lengths are 2.76 Å. All Tb–Sb bond lengths are 3.19 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.76 Å. Sb is bonded in a distorted q6 geometry to six equivalent Tb and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2NiSb4 by Materials Project

Tb2NiSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Tb–Sb bond distances ranging from 3.23–3.41 Å. Ni2+ is bonded to four equivalent Sb2- atoms to form corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.49 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb2- site, Sb2- is bonded in a 2-coordinate geometry to five equivalent Tb3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNiSb2 by Materials Project

TbNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.24 Å) and four longer (3.27 Å) Tb–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 2.55 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 Tb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(NiSb)2 by Materials Project

Tb(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.33 Å) and four longer (3.42 Å) Tb–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first 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 2.56 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.47 Å) and four longer (2.54 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Tb3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Tb3+ and five Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Ni2Sb by Materials Project

Tb5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted TbNi4Sb2 octahedra that share corners with six equivalent TbNi4Sb2 octahedra, corners with sixteen equivalent TbNi3Sb2 trigonal bipyramids, and faces with eight equivalent TbNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–54°. All Tb–Ni bond lengths are 3.03 Å. Both Tb–Sb bond lengths are 3.34 Å. In the second Tb site, Tb is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted TbNi3Sb2 trigonal bipyramids that share corners with four equivalent TbNi4Sb2 octahedra, corners with twelve equivalent TbNi3Sb2 trigonal bipyramids, edges with seven equivalent TbNi3Sb2 trigonal bipyramids, faces with two equivalent TbNi4Sb2 octahedra, and a faceface with one TbNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.87 Å) and one longer (2.97 Å) Tb–Ni bond lengths. Both Tb–Sb bond lengths are 3.24 Å. Ni is bonded in a 9-coordinate geometry to eight Tb and one Ni atom. The Ni–Ni bond length is 2.68 Å. Sb is bonded in a distorted q6 geometry to ten Tb atoms.

36 MATERIALS SCIENCE↗