Materials Data on Er(CrFe5)2 by Materials Project

doi:10.17188/1713702

Title: Materials Data on Er(CrFe5)2 by Materials Project

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Abstract

ErFe10Cr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Er–Cr bond lengths are 3.09 Å. There are a spread of Er–Fe bond distances ranging from 3.00–3.19 Å. Cr is bonded in a 9-coordinate geometry to one Er, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.24 Å. There are a spread of Cr–Fe bond distances ranging from 2.56–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. In the second Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distortedmore »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1225087

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; Er(CrFe5)2; Cr-Er-Fe

OSTI Identifier:: 1713702

DOI:: https://doi.org/10.17188/1713702

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                    The Materials Project. Materials Data on Er(CrFe5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1713702.

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                    The Materials Project. Materials Data on Er(CrFe5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1713702

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                    The Materials Project. 2019.  
"Materials Data on Er(CrFe5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1713702.  https://www.osti.gov/servlets/purl/1713702. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1713702,

  title        = {Materials Data on Er(CrFe5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErFe10Cr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Er–Cr bond lengths are 3.09 Å. There are a spread of Er–Fe bond distances ranging from 3.00–3.19 Å. Cr is bonded in a 9-coordinate geometry to one Er, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.24 Å. There are a spread of Cr–Fe bond distances ranging from 2.56–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. In the second Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å.},

  doi          = {10.17188/1713702},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1713702

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