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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf6NiSb2 by Materials Project

Hf6NiSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Sb atoms. Both Hf–Ni bond lengths are 2.59 Å. Both Hf–Sb bond lengths are 3.00 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Ni and four equivalent Sb atoms. The Hf–Ni bond length is 3.07 Å. All Hf–Sb bond lengths are 2.98 Å. Ni is bonded in a 9-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi2Sb by Materials Project

HfNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sb atoms. All Hf–Ni bond lengths are 2.65 Å. All Hf–Sb bond lengths are 3.18 Å. Ni is bonded in a 8-coordinate geometry to three equivalent Hf, one Ni, and four equivalent Sb atoms. The Ni–Ni bond length is 2.37 Å. There are one shorter (2.59 Å) and three longer (2.82 Å) Ni–Sb bond lengths. Sb is bonded in a 2-coordinate geometry to six equivalent Hf and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5NiSb3 by Materials Project

Hf5NiSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Sb atoms. Both Hf–Hf bond lengths are 2.87 Å. All Hf–Sb bond lengths are 3.02 Å. In the second Hf site, Hf is bonded to two equivalent Ni and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HfNi2Sb5 pentagonal bipyramids. Both Hf–Ni bond lengths are 2.63 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.08 Å. Ni is bonded to six equivalent Hf atoms to form face-sharing NiHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3NiSb7 by Materials Project

Hf3NiSb7 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 2.98–3.16 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 2.96–3.40 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 2.96–3.15 Å. Ni2+ is bonded to six Sb2- atoms to form distorted edge-sharing NiSb6 octahedra. There are a spread of Ni–Sb bond distances ranging from 2.58–2.74 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 4-coordinate geometry to four Hf4+ atoms. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Hf4+ and one Ni2+ atom. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Hf4+ and two equivalent Ni2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Hf4+ and two equivalent Ni2+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the seventh Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Hf4+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ni3Sb4 by Materials Project

Hf3Ni3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Sb atoms. All Hf–Ni bond lengths are 2.78 Å. All Hf–Sb bond lengths are 3.14 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.54 Å. Sb is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi2Sb by Materials Project

HfNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Sb atoms. There are six shorter (2.74 Å) and two longer (2.84 Å) Hf–Ni bond lengths. All Hf–Sb bond lengths are 3.18 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Hf, one Ni, and three equivalent Sb atoms. The Ni–Ni bond length is 2.53 Å. All Ni–Sb bond lengths are 2.55 Å. Sb is bonded to six equivalent Hf and six equivalent Ni atoms to form a mixture of distorted face and corner-sharing SbHf6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNiSb by Materials Project

HfNiSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sb atoms. There are a spread of Hf–Ni bond distances ranging from 2.91–3.21 Å. There are a spread of Hf–Sb bond distances ranging from 2.92–3.29 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. There are a spread of Ni–Sb bond distances ranging from 2.52–2.63 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗