Materials Data on HfMn2 by Materials Project

doi:10.17188/1685664

Title: Materials Data on HfMn2 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1190880

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; HfMn2; Hf-Mn

OSTI Identifier:: 1685664

DOI:: https://doi.org/10.17188/1685664

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                    The Materials Project. Materials Data on HfMn2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685664.

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                    The Materials Project. Materials Data on HfMn2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685664

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1685664

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