Materials Data on La4SiI5 by Materials Project

doi:10.17188/1732661

Title: Materials Data on La4SiI5 by Materials Project

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Abstract

La4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded to one Si4- and five I1- atoms to form a mixture of edge and corner-sharing LaSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Si bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.24–3.53 Å. In the second La+2.25+ site, La+2.25+ is bonded to two equivalent Si4- and four I1- atoms to form a mixture of edge and corner-sharing LaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both La–Si bond lengths are 2.97 Å. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. Si4- is bonded to six La+2.25+ atoms to form edge-sharing SiLa6 octahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three La+2.25+ atoms. In the third I1- site, I1- is bonded in a square co-planar geometry to four equivalent La+2.25+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1206826

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; La4SiI5; I-La-Si

OSTI Identifier:: 1732661

DOI:: https://doi.org/10.17188/1732661

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                    The Materials Project. Materials Data on La4SiI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732661.

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                    The Materials Project. Materials Data on La4SiI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732661

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                    The Materials Project. 2020.  
"Materials Data on La4SiI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732661.  https://www.osti.gov/servlets/purl/1732661. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732661,

  title        = {Materials Data on La4SiI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded to one Si4- and five I1- atoms to form a mixture of edge and corner-sharing LaSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Si bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.24–3.53 Å. In the second La+2.25+ site, La+2.25+ is bonded to two equivalent Si4- and four I1- atoms to form a mixture of edge and corner-sharing LaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both La–Si bond lengths are 2.97 Å. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. Si4- is bonded to six La+2.25+ atoms to form edge-sharing SiLa6 octahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three La+2.25+ atoms. In the third I1- site, I1- is bonded in a square co-planar geometry to four equivalent La+2.25+ atoms.},

  doi          = {10.17188/1732661},

  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/10.17188/1732661

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