Materials Data on Hf2N2O by Materials Project

doi:10.17188/1290266

Title: Materials Data on Hf2N2O by Materials Project

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Abstract

Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing HfN5O2 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.23–2.31 Å. Both Hf–O bond lengths are 2.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form distorted edge-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-755911

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; Hf2N2O; Hf-N-O

OSTI Identifier:: 1290266

DOI:: https://doi.org/10.17188/1290266

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                    The Materials Project. Materials Data on Hf2N2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290266.

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                    The Materials Project. Materials Data on Hf2N2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1290266

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                    The Materials Project. 2020.  
"Materials Data on Hf2N2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1290266.  https://www.osti.gov/servlets/purl/1290266. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1290266,

  title        = {Materials Data on Hf2N2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing HfN5O2 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.23–2.31 Å. Both Hf–O bond lengths are 2.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form distorted edge-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.},

  doi          = {10.17188/1290266},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1290266

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