Materials Data on SmTiFe11 by Materials Project

doi:10.17188/1652627

Title: Materials Data on SmTiFe11 by Materials Project

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Abstract

SmFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeSm2TiFe9 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight equivalent FeSm2TiFe9 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, and faces with eight equivalent FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.58–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, twomore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1219022

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; Fe-Sm-Ti; SmTiFe11

OSTI Identifier:: 1652627

DOI:: https://doi.org/10.17188/1652627

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                    Materials Data on SmTiFe11 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652627.

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                    Materials Data on SmTiFe11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652627

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                    2019.  
"Materials Data on SmTiFe11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652627.  https://www.osti.gov/servlets/purl/1652627. Pub date:Fri Jan 11 19:00:00 EST 2019

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@article{osti_1652627,

  title        = {Materials Data on SmTiFe11 by Materials Project},

  
  abstractNote = {SmFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeSm2TiFe9 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight equivalent FeSm2TiFe9 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, and faces with eight equivalent FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.58–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, and eight Fe atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are two shorter (2.61 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.94 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.46 Å.},

  doi          = {10.17188/1652627},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652627

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