Materials Data on CaFe4As3 by Materials Project

doi:10.17188/1198846

Title: Materials Data on CaFe4As3 by Materials Project

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Abstract

CaFe4As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven As atoms. There are a spread of Ca–As bond distances ranging from 2.96–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.43–2.46 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Fe–As bond distances ranging from 2.40–2.61 Å. In the fourth Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.34–2.38 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Ca and seven Fe atoms.more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-22640

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; CaFe4As3; As-Ca-Fe

OSTI Identifier:: 1198846

DOI:: https://doi.org/10.17188/1198846

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                    The Materials Project. Materials Data on CaFe4As3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198846.

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                    The Materials Project. Materials Data on CaFe4As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198846

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                    The Materials Project. 2020.  
"Materials Data on CaFe4As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198846.  https://www.osti.gov/servlets/purl/1198846. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1198846,

  title        = {Materials Data on CaFe4As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaFe4As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven As atoms. There are a spread of Ca–As bond distances ranging from 2.96–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.43–2.46 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Fe–As bond distances ranging from 2.40–2.61 Å. In the fourth Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.34–2.38 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Ca and seven Fe atoms. In the second As site, As is bonded in a 8-coordinate geometry to two equivalent Ca and six Fe atoms. In the third As site, As is bonded in a 7-coordinate geometry to three equivalent Ca and four Fe atoms.},

  doi          = {10.17188/1198846},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1198846

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