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Title: Materials Data on Hf54Os17 by Materials Project

Abstract

Hf54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and four Os atoms. The Hf–Hf bond length is 3.27 Å. There are a spread of Hf–Os bond distances ranging from 2.86–3.13 Å. In the second Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.85 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the third Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.71 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to eleven Hf and four Os atoms. There are a spread of Hf–Hf bond distances ranging from 3.02–3.25 Å. There are two shorter (3.04 Å) and two longer (3.28 Å) Hf–Os bond lengths. In the fifth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.98–3.19 Å. In the sixth Hf site, Hf is bonded inmore » a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.62–3.03 Å. In the seventh Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.55 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the eighth Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and two Os atoms. There are one shorter (2.65 Å) and one longer (3.04 Å) Hf–Os bond lengths. In the ninth Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.83 Å) and two longer (3.12 Å) Hf–Os bond lengths. In the tenth Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Hf and five Os atoms. There are a spread of Hf–Os bond distances ranging from 2.72–2.87 Å. In the eleventh Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.71–2.80 Å. In the twelfth Hf site, Hf is bonded in a distorted linear geometry to two equivalent Os atoms. Both Hf–Os bond lengths are 2.78 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. Both Os–Os bond lengths are 2.86 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. In the third Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. The Os–Os bond length is 2.95 Å. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Hf atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. In the sixth Os site, Os is bonded in a cuboctahedral geometry to twelve Hf atoms.« less

Publication Date:
Other Number(s):
mp-568048
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hf54Os17; Hf-Os
OSTI Identifier:
1274220
DOI:
https://doi.org/10.17188/1274220

Citation Formats

The Materials Project. Materials Data on Hf54Os17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274220.
The Materials Project. Materials Data on Hf54Os17 by Materials Project. United States. doi:https://doi.org/10.17188/1274220
The Materials Project. 2020. "Materials Data on Hf54Os17 by Materials Project". United States. doi:https://doi.org/10.17188/1274220. https://www.osti.gov/servlets/purl/1274220. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274220,
title = {Materials Data on Hf54Os17 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and four Os atoms. The Hf–Hf bond length is 3.27 Å. There are a spread of Hf–Os bond distances ranging from 2.86–3.13 Å. In the second Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.85 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the third Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.71 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to eleven Hf and four Os atoms. There are a spread of Hf–Hf bond distances ranging from 3.02–3.25 Å. There are two shorter (3.04 Å) and two longer (3.28 Å) Hf–Os bond lengths. In the fifth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.98–3.19 Å. In the sixth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.62–3.03 Å. In the seventh Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.55 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the eighth Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and two Os atoms. There are one shorter (2.65 Å) and one longer (3.04 Å) Hf–Os bond lengths. In the ninth Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.83 Å) and two longer (3.12 Å) Hf–Os bond lengths. In the tenth Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Hf and five Os atoms. There are a spread of Hf–Os bond distances ranging from 2.72–2.87 Å. In the eleventh Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.71–2.80 Å. In the twelfth Hf site, Hf is bonded in a distorted linear geometry to two equivalent Os atoms. Both Hf–Os bond lengths are 2.78 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. Both Os–Os bond lengths are 2.86 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. In the third Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. The Os–Os bond length is 2.95 Å. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Hf atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. In the sixth Os site, Os is bonded in a cuboctahedral geometry to twelve Hf atoms.},
doi = {10.17188/1274220},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}