Materials Data on PrTiFe11 by Materials Project

doi:10.17188/1683570

Title: Materials Data on PrTiFe11 by Materials Project

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Abstract

PrFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Pr–Ti bond length is 3.20 Å. There are a spread of Pr–Fe bond distances ranging from 3.01–3.30 Å. Ti is bonded in a 1-coordinate geometry to one Pr 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 Pr, one Ti, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.57–2.82 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Ti, and eight Fe atoms. There are two shorter (2.62 Å) and two longer (2.78 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometrymore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1219767

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; Fe-Pr-Ti; PrTiFe11; crystal structure

OSTI Identifier:: 1683570

DOI:: https://doi.org/10.17188/1683570

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                    Materials Data on PrTiFe11 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1683570.

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                    Materials Data on PrTiFe11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683570

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                    2019.  
"Materials Data on PrTiFe11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683570.  https://www.osti.gov/servlets/purl/1683570. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1683570,

  title        = {Materials Data on PrTiFe11 by Materials Project},

  
  abstractNote = {PrFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Pr–Ti bond length is 3.20 Å. There are a spread of Pr–Fe bond distances ranging from 3.01–3.30 Å. Ti is bonded in a 1-coordinate geometry to one Pr 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 Pr, one Ti, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.57–2.82 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Ti, and eight Fe atoms. There are two shorter (2.62 Å) and two longer (2.78 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr, one Ti, and nine Fe atoms. There are two shorter (2.60 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Pr, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.91 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.44 Å.},

  doi          = {10.17188/1683570},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1683570

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