Materials Data on Zr11Sb18 by Materials Project

Dataset · Wed Feb 26 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1266372· OSTI ID:1266372

Zr11Sb18 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are six inequivalent Zr+3.82+ sites. In the first Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.93–3.08 Å. In the second Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.85–3.27 Å. In the third Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are four shorter (2.96 Å) and four longer (3.04 Å) Zr–Sb bond lengths. In the fourth Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.83–3.42 Å. In the fifth Zr+3.82+ site, Zr+3.82+ is bonded in a 6-coordinate geometry to six Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.85–3.24 Å. In the sixth Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.87–3.18 Å. There are five inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 4-coordinate geometry to four Zr+3.82+ atoms. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.82+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 4-coordinate geometry to four Zr+3.82+ atoms. In the fourth Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.82+ atoms. In the fifth Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.82+ 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: 1266372
• Report Number(s): mp-542044
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sb-Zr
Zr11Sb18
crystal structure