Materials Data on Hf3(NbGe2)2 by Materials Project

doi:10.17188/1197099

Title: Materials Data on Hf3(NbGe2)2 by Materials Project

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Abstract

Hf3(NbGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.80–3.01 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.71–2.83 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf, four equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Hf, three equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.

Publication Date:: 2020-04-30

Other Number(s):: mp-21659

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ge-Hf-Nb; Hf3(NbGe2)2; crystal structure

OSTI Identifier:: 1197099

DOI:: https://doi.org/10.17188/1197099

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                    Materials Data on Hf3(NbGe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197099.

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                    Materials Data on Hf3(NbGe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197099

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                    2020.  
"Materials Data on Hf3(NbGe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197099.  https://www.osti.gov/servlets/purl/1197099. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1197099,

  title        = {Materials Data on Hf3(NbGe2)2 by Materials Project},

  
  abstractNote = {Hf3(NbGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.80–3.01 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.71–2.83 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf, four equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Hf, three equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.},

  doi          = {10.17188/1197099},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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