Materials Data on SrCa2(FeAs)6 by Materials Project

doi:10.17188/1708829

Title: Materials Data on SrCa2(FeAs)6 by Materials Project

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Abstract

SrCa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight As3- atoms. All Sr–As bond lengths are 3.21 Å. Ca2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ca–As bond distances ranging from 3.18–3.24 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Ca2+, and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and four Fe2+ atoms. In the third As3- site, As3- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1218636

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; SrCa2(FeAs)6; As-Ca-Fe-Sr

OSTI Identifier:: 1708829

DOI:: https://doi.org/10.17188/1708829

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                    The Materials Project. Materials Data on SrCa2(FeAs)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708829.

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                    The Materials Project. Materials Data on SrCa2(FeAs)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708829

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                    The Materials Project. 2019.  
"Materials Data on SrCa2(FeAs)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708829.  https://www.osti.gov/servlets/purl/1708829. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1708829,

  title        = {Materials Data on SrCa2(FeAs)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight As3- atoms. All Sr–As bond lengths are 3.21 Å. Ca2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ca–As bond distances ranging from 3.18–3.24 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Ca2+, and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and four Fe2+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Ca2+, and four equivalent Fe2+ atoms.},

  doi          = {10.17188/1708829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1708829

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