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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfSb by Materials Project

HfSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to five Sb atoms to form distorted corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.84–3.01 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.95–3.11 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 7-coordinate geometry to seven Hf atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sb by Materials Project

Hf3Sb crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted water-like geometry to two equivalent Sb atoms. There are one shorter (2.92 Å) and one longer (3.05 Å) Hf–Sb bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.88–3.10 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–2.95 Å. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Sb3 by Materials Project

Hf5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.85–3.11 Å. In the second Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.85–3.05 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.83–3.23 Å. In the fourth Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 square pyramids. There are a spread of Hf–Sb bond distances ranging from 2.94–2.98 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Hf atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSb2 by Materials Project

HfSb2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two 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 2.96–3.51 Å. In the second 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 3.00–3.06 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Hf4+ and three Sb2- atoms. The Sb–Sb bond length is 2.94 Å. In the fourth Sb2- site, Sb2- is bonded in a 3-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Sb9 by Materials Project

Hf5Sb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb+2.22- atoms. There are a spread of Hf–Sb bond distances ranging from 3.03–3.09 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.22- atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–3.21 Å. There are three inequivalent Sb+2.22- sites. In the first Sb+2.22- site, Sb+2.22- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second Sb+2.22- site, Sb+2.22- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the third Sb+2.22- site, Sb+2.22- is bonded in a 5-coordinate geometry to five Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSb3 by Materials Project

HfSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded to twelve equivalent Sb+1.33- atoms to form a mixture of face and corner-sharing HfSb12 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.27 Å) Hf–Sb bond lengths. Sb+1.33- is bonded in a 4-coordinate geometry to four equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSb2 by Materials Project

HfSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 3.03–3.10 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to five equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SbHf5 trigonal bipyramids. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Sb3 by Materials Project

(HfSb)2Sb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule and two HfSb clusters. In each HfSb cluster, Hf4+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Hf–Sb bond length is 2.52 Å. Sb+2.67- is bonded in a single-bond geometry to one Hf4+ atom.

36 MATERIALS SCIENCE↗