Materials Data on La12Fe2I17 by Materials Project

doi:10.17188/1275436

Title: Materials Data on La12Fe2I17 by Materials Project

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Abstract

La12Fe2I17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.20–3.44 Å. In the second La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.93 Å. There are a spread of La–I bond distances ranging from 3.28–3.43 Å. In the third La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Fe bond length is 3.03 Å. There are a spread of La–I bond distances ranging from 3.30–3.45 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.47 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-570039

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; La12Fe2I17; Fe-I-La

OSTI Identifier:: 1275436

DOI:: https://doi.org/10.17188/1275436

Citation Formats


                    The Materials Project. Materials Data on La12Fe2I17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275436.

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                    The Materials Project. Materials Data on La12Fe2I17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275436

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                    The Materials Project. 2020.  
"Materials Data on La12Fe2I17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275436.  https://www.osti.gov/servlets/purl/1275436. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1275436,

  title        = {Materials Data on La12Fe2I17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La12Fe2I17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.20–3.44 Å. In the second La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.93 Å. There are a spread of La–I bond distances ranging from 3.28–3.43 Å. In the third La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Fe bond length is 3.03 Å. There are a spread of La–I bond distances ranging from 3.30–3.45 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.47 Å. There are a spread of La–I bond distances ranging from 3.26–3.67 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.53 Å. There are a spread of La–I bond distances ranging from 3.30–3.72 Å. In the sixth La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The La–Fe bond length is 2.92 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. Fe is bonded in an octahedral geometry to six La atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a T-shaped geometry to three La atoms. In the second I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixth I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the seventh I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the ninth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms.},

  doi          = {10.17188/1275436},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275436

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