Materials Data on Hf5As3 by Materials Project

doi:10.17188/1684328

Title: Materials Data on Hf5As3 by Materials Project

Dataset

Abstract

Hf5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Hf sites. In the first Hf site, Hf is bonded to five As atoms to form a mixture of distorted edge, corner, and face-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.64–2.77 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.75–3.04 Å. In the third Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.92 Å. In the fourth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.76–3.08 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.63–2.83 Å. In the sixth Hf site, Hf is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.78–3.26 Å. In the seventhmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1197748

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; Hf5As3; As-Hf

OSTI Identifier:: 1684328

DOI:: https://doi.org/10.17188/1684328

Citation Formats


                    The Materials Project. Materials Data on Hf5As3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684328.

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                    The Materials Project. Materials Data on Hf5As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684328

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                    The Materials Project. 2019.  
"Materials Data on Hf5As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684328.  https://www.osti.gov/servlets/purl/1684328. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1684328,

  title        = {Materials Data on Hf5As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Hf sites. In the first Hf site, Hf is bonded to five As atoms to form a mixture of distorted edge, corner, and face-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.64–2.77 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.75–3.04 Å. In the third Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.92 Å. In the fourth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.76–3.08 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.63–2.83 Å. In the sixth Hf site, Hf is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.78–3.26 Å. In the seventh Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.75–3.01 Å. In the eighth Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.71–2.87 Å. In the ninth Hf site, Hf is bonded to five As atoms to form a mixture of distorted edge, corner, and face-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.71–2.75 Å. In the tenth Hf site, Hf is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.67–2.88 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to seven Hf atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth As site, As is bonded to seven Hf atoms to form distorted edge-sharing AsHf7 pentagonal bipyramids. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Hf atoms.},

  doi          = {10.17188/1684328},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1684328

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