Materials Data on Hf9BMo4 by Materials Project

doi:10.17188/1192839

Title: Materials Data on Hf9BMo4 by Materials Project

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Abstract

BHf9Mo4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one B atom. There are a spread of Hf–Mo bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.54 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Hf–Mo bond lengths are 2.86 Å. The Hf–B bond length is 3.07 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-18024

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; Hf9BMo4; B-Hf-Mo

OSTI Identifier:: 1192839

DOI:: https://doi.org/10.17188/1192839

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                    The Materials Project. Materials Data on Hf9BMo4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192839.

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                    The Materials Project. Materials Data on Hf9BMo4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192839

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                    The Materials Project. 2020.  
"Materials Data on Hf9BMo4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192839.  https://www.osti.gov/servlets/purl/1192839. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1192839,

  title        = {Materials Data on Hf9BMo4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BHf9Mo4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one B atom. There are a spread of Hf–Mo bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.54 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Hf–Mo bond lengths are 2.86 Å. The Hf–B bond length is 3.07 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.},

  doi          = {10.17188/1192839},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192839

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