Materials Data on Zr3Fe2Sb3 by Materials Project
Zr3Fe2Sb3 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.81 Å. There are a spread of Zr–Sb bond distances ranging from 3.00–3.10 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.78 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.15 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to five Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.82–3.43 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.11 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 3.00–3.11 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to three Fe and six Sb atoms. There are two shorter (2.81 Å) and one longer (2.85 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.99–3.21 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to three Fe and six Sb atoms. There are two shorter (2.78 Å) and one longer (2.82 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.99–3.19 Å. In the seventh Zr site, Zr is bonded in a 8-coordinate geometry to two Fe and six Sb atoms. There are one shorter (2.75 Å) and one longer (3.25 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.92–3.08 Å. In the eighth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.75 Å. There are a spread of Zr–Sb bond distances ranging from 2.96–3.12 Å. In the ninth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.12 Å. In the tenth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.76 Å. There are a spread of Zr–Sb bond distances ranging from 2.94–3.06 Å. In the eleventh Zr site, Zr is bonded in a 8-coordinate geometry to four Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.78–3.21 Å. There are a spread of Zr–Sb bond distances ranging from 2.95–3.14 Å. In the twelfth Zr site, Zr is bonded in a 8-coordinate geometry to four Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.79–3.19 Å. There are a spread of Zr–Sb bond distances ranging from 2.94–3.17 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.57–2.66 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.57–2.66 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.51–2.65 Å. In the fourth Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Sb bond lengths. In the fifth Fe site, Fe is bonded in a 7-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.52–2.58 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.58–2.65 Å. In the seventh Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.58–2.67 Å. In the eighth Fe site, Fe is bonded in a 7-coordinate geometry to five Zr and four Sb atoms. There are three shorter (2.60 Å) and one longer (2.67 Å) Fe–Sb bond lengths. There are twelve inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two equivalent Fe atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two equivalent Fe atoms. In the fifth Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the seventh Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the eighth Sb site, Sb is bonded in a 10-coordinate geometry to six Zr and four Fe atoms. In the ninth Sb site, Sb is bonded in a 10-coordinate geometry to six Zr and four Fe atoms. In the tenth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the eleventh Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the twelfth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1707182
- Report Number(s):
- mp-1216223
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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