Materials Data on Y(CrFe3)3 by Materials Project

doi:10.17188/1707226

Title: Materials Data on Y(CrFe3)3 by Materials Project

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Abstract

Y(CrFe3)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to three Cr and seventeen Fe atoms. There are two shorter (3.07 Å) and one longer (3.08 Å) Y–Cr bond lengths. There are a spread of Y–Fe bond distances ranging from 3.00–3.20 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Y, four equivalent Cr, and nine Fe atoms. All Cr–Cr bond lengths are 2.85 Å. There are a spread of Cr–Fe bond distances ranging from 2.30–2.61 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to one Y, three Cr, and ten Fe atoms. The Cr–Cr bond length is 2.19 Å. There are a spread of Cr–Fe bond distances ranging from 2.53–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, three Cr, and seven Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Cr3Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.68 Å. In the second Fe site, Fe is bonded to two equivalent Y, twomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1216176

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; Y(CrFe3)3; Cr-Fe-Y

OSTI Identifier:: 1707226

DOI:: https://doi.org/10.17188/1707226

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                    The Materials Project. Materials Data on Y(CrFe3)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707226.

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                    The Materials Project. Materials Data on Y(CrFe3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707226

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                    The Materials Project. 2019.  
"Materials Data on Y(CrFe3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707226.  https://www.osti.gov/servlets/purl/1707226. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707226,

  title        = {Materials Data on Y(CrFe3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y(CrFe3)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to three Cr and seventeen Fe atoms. There are two shorter (3.07 Å) and one longer (3.08 Å) Y–Cr bond lengths. There are a spread of Y–Fe bond distances ranging from 3.00–3.20 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Y, four equivalent Cr, and nine Fe atoms. All Cr–Cr bond lengths are 2.85 Å. There are a spread of Cr–Fe bond distances ranging from 2.30–2.61 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to one Y, three Cr, and ten Fe atoms. The Cr–Cr bond length is 2.19 Å. There are a spread of Cr–Fe bond distances ranging from 2.53–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, three Cr, and seven Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Cr3Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.68 Å. In the second Fe site, Fe is bonded to two equivalent Y, two equivalent Cr, and eight Fe atoms to form distorted FeY2Cr2Fe8 cuboctahedra that share corners with eighteen FeY2Cr3Fe7 cuboctahedra, edges with seven FeY2Cr2Fe8 cuboctahedra, and faces with fifteen FeY2Cr3Fe7 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y, four Cr, and six Fe atoms to form distorted FeY2Cr4Fe6 cuboctahedra that share corners with eighteen FeY2Cr3Fe7 cuboctahedra, edges with seven FeY2Cr2Fe8 cuboctahedra, and faces with fifteen FeY2Cr3Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.38 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, three Cr, and seven Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Cr3Fe7 cuboctahedra. There are two shorter (2.35 Å) and one longer (2.60 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, five Cr, and eight Fe atoms.},

  doi          = {10.17188/1707226},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707226

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