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All sourcesNASA NTRSDOE OSTI
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 TbSb2Pd by Materials Project

TbPdSb2 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 (3.28 Å) and four longer (3.30 Å) Tb–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 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 3.18 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 Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Sb3Pd by Materials Project

(TbSb)2PdSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one palladium molecule, and two TbSb clusters. In each TbSb cluster, Tb3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Tb–Sb bond length is 2.65 Å. Sb+2.67- is bonded in a single-bond geometry to one Tb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(SbPd2)4 by Materials Project

Tb3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.24 Å) Tb–Pd bond lengths. There are one shorter (2.99 Å) and four longer (3.34 Å) Tb–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tb and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tb and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tb and eight Pd atoms to form SbTb4Pd8 cuboctahedra that share corners with four equivalent SbTb4Pd8 cuboctahedra, edges with two equivalent SbTb6 octahedra, and faces with eight equivalent SbTb4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tb atoms to form edge-sharing SbTb6 octahedra.

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↗