Materials Data on K2BaAs5 by Materials Project

doi:10.17188/1667089

Title: Materials Data on K2BaAs5 by Materials Project

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Abstract

K2BaAs5 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.52–3.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.36–3.61 Å. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.61 Å. There are three inequivalent As+0.80- sites. In the first As+0.80- site, As+0.80- is bonded in a 8-coordinate geometry to four K1+, two equivalent Ba2+, and two As+0.80- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) As–As bond lengths. In the second As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, one Ba2+, and two equivalent As+0.80- atoms. Both As–As bond lengths are 2.47 Å. In the third As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ba2+, and two As+0.80- atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1211972

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; K2BaAs5; As-Ba-K

OSTI Identifier:: 1667089

DOI:: https://doi.org/10.17188/1667089

Citation Formats


                    The Materials Project. Materials Data on K2BaAs5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667089.

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                    The Materials Project. Materials Data on K2BaAs5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667089

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                    The Materials Project. 2020.  
"Materials Data on K2BaAs5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667089.  https://www.osti.gov/servlets/purl/1667089. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1667089,

  title        = {Materials Data on K2BaAs5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2BaAs5 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.52–3.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.36–3.61 Å. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.61 Å. There are three inequivalent As+0.80- sites. In the first As+0.80- site, As+0.80- is bonded in a 8-coordinate geometry to four K1+, two equivalent Ba2+, and two As+0.80- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) As–As bond lengths. In the second As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, one Ba2+, and two equivalent As+0.80- atoms. Both As–As bond lengths are 2.47 Å. In the third As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ba2+, and two As+0.80- atoms.},

  doi          = {10.17188/1667089},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1667089

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