Materials Data on Hf4GeSb7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1737218· OSTI ID:1737218

Hf4GeSb7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.93–3.18 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.30 Å. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.95–3.10 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.97–3.29 Å. Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.86- atoms. There are two shorter (2.81 Å) and two longer (3.06 Å) Ge–Sb bond lengths. There are seven inequivalent Sb+2.86- sites. In the first Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.86- site, Sb+2.86- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the third Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.15 Å. In the fourth Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Ge4+ atoms. In the fifth Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Hf4+ and four Sb+2.86- atoms. Both Sb–Sb bond lengths are 2.93 Å. In the sixth Sb+2.86- site, Sb+2.86- is bonded in a 6-coordinate geometry to four Hf4+ and two equivalent Ge4+ atoms. In the seventh Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Hf4+ and four Sb+2.86- atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1737218
• Report Number(s): mp-1224386
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Hf-Sb
Hf4GeSb7
crystal structure