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Title: Materials Data on HfMn2 by Materials Project

Abstract

HfMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are one shorter (3.02 Å) and three longer (3.03 Å) Hf–Hf bond lengths. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. All Hf–Hf bond lengths are 3.03 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are one shorter (3.02 Å) and three longer (3.03 Å) Hf–Hf bond lengths. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. The Hf–Hf bond length is 3.04 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the fifthmore » Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.52 Å) Mn–Mn bond lengths.« less

Publication Date:
Other Number(s):
mp-1190880
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; HfMn2; Hf-Mn
OSTI Identifier:
1685664
DOI:
https://doi.org/10.17188/1685664

Citation Formats

The Materials Project. Materials Data on HfMn2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685664.
The Materials Project. Materials Data on HfMn2 by Materials Project. United States. doi:https://doi.org/10.17188/1685664
The Materials Project. 2020. "Materials Data on HfMn2 by Materials Project". United States. doi:https://doi.org/10.17188/1685664. https://www.osti.gov/servlets/purl/1685664. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1685664,
title = {Materials Data on HfMn2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are one shorter (3.02 Å) and three longer (3.03 Å) Hf–Hf bond lengths. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. All Hf–Hf bond lengths are 3.03 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are one shorter (3.02 Å) and three longer (3.03 Å) Hf–Hf bond lengths. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. The Hf–Hf bond length is 3.04 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mn atoms. There are three shorter (2.89 Å) and nine longer (2.90 Å) Hf–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.52 Å) Mn–Mn bond lengths.},
doi = {10.17188/1685664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}