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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfSbPd by Materials Project

HfPdSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent Sb atoms. There are a spread of Hf–Pd bond distances ranging from 3.08–3.22 Å. There are a spread of Hf–Sb bond distances ranging from 2.95–3.09 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. There are three shorter (2.66 Å) and one longer (2.73 Å) Pd–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sb7Pd by Materials Project

Hf3PdSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.19 Å. In the second Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.97–3.44 Å. In the third Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.98–3.19 Å. Pd2+ is bonded to six Sb2- atoms to form distorted edge-sharing PdSb6 octahedra. There are a spread of Pd–Sb bond distances ranging from 2.68–2.83 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three Hf4+ and one Pd2+ atom. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Hf4+ and two equivalent Pd2+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Hf4+ and two equivalent Pd2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Hf4+ and one Pd2+ atom. In the seventh Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Sb3Pd by Materials Project

Hf2PdSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to two equivalent Pd and seven Sb atoms. Both Hf–Pd bond lengths are 2.99 Å. There are a spread of Hf–Sb bond distances ranging from 2.98–3.07 Å. Pd is bonded to four equivalent Hf and four equivalent Sb atoms to form distorted PdHf4Sb4 hexagonal bipyramids that share corners with four equivalent PdHf4Sb4 hexagonal bipyramids, edges with four equivalent SbHf4Pd4 hexagonal bipyramids, and faces with four equivalent PdHf4Sb4 hexagonal bipyramids. All Pd–Sb bond lengths are 2.79 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Hf atoms. In the second Sb site, Sb is bonded to four equivalent Hf and four equivalent Pd atoms to form distorted SbHf4Pd4 hexagonal bipyramids that share corners with four equivalent SbHf4Pd4 hexagonal bipyramids, edges with four equivalent PdHf4Sb4 hexagonal bipyramids, and faces with four equivalent SbHf4Pd4 hexagonal bipyramids.

36 MATERIALS SCIENCE↗