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DOE OSTI2020

Materials Data on TbSbPd by Materials Project

TbPdSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to six equivalent Pd and six equivalent Sb atoms to form a mixture of edge and face-sharing TbSb6Pd6 cuboctahedra. All Tb–Pd bond lengths are 3.26 Å. All Tb–Sb bond lengths are 3.26 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.65 Å. Sb is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TbSbPd by Materials Project

TbPdSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are three shorter (2.95 Å) and three longer (3.61 Å) Tb–Pd bond lengths. There are three shorter (3.14 Å) and three longer (3.36 Å) Tb–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Sb atoms. There are three shorter (2.77 Å) and one longer (2.95 Å) Pd–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TbSbPd by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb5SbPd2 by Materials Project

Tb5Pd2Sb 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 Pd and two equivalent Sb atoms to form distorted TbSb2Pd4 octahedra that share corners with six equivalent TbSb2Pd4 octahedra, corners with sixteen equivalent TbSb2Pd3 trigonal bipyramids, and faces with eight equivalent TbSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tb–Pd bond lengths are 3.04 Å. Both Tb–Sb bond lengths are 3.40 Å. In the second Tb site, Tb is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted TbSb2Pd3 trigonal bipyramids that share corners with four equivalent TbSb2Pd4 octahedra, corners with twelve equivalent TbSb2Pd3 trigonal bipyramids, edges with seven equivalent TbSb2Pd3 trigonal bipyramids, faces with two equivalent TbSb2Pd4 octahedra, and a faceface with one TbSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are one shorter (3.00 Å) and two longer (3.01 Å) Tb–Pd bond lengths. Both Tb–Sb bond lengths are 3.30 Å. Pd is bonded in a 8-coordinate geometry to eight Tb atoms. Sb is bonded in a distorted q6 geometry to ten Tb atoms.

36 MATERIALS SCIENCE↗