Materials Data on La4Si4I3 by Materials Project

doi:10.17188/1276954

Title: Materials Data on La4Si4I3 by Materials Project

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Abstract

La4Si4I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 10-coordinate geometry to nine Si2- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.17–3.28 Å. The La–I bond length is 3.33 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to six Si2- and three I1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.20 Å. There are one shorter (3.31 Å) and two longer (3.37 Å) La–I bond lengths. In the third La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four Si2- and four I1- atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) La–Si bond lengths. There are a spread of La–I bond distances ranging from 3.39–3.59 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to five Si2- and three I1- atoms to form distorted face-sharing LaSi5I3 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.02–3.16 Å. There are two shorter (3.24 Å) and one longer (3.33 Å) La–I bond lengths. There are four inequivalent Si2- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-582175

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; La4Si4I3; I-La-Si

OSTI Identifier:: 1276954

DOI:: https://doi.org/10.17188/1276954

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                    The Materials Project. Materials Data on La4Si4I3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276954.

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                    The Materials Project. Materials Data on La4Si4I3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276954

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                    The Materials Project. 2020.  
"Materials Data on La4Si4I3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276954.  https://www.osti.gov/servlets/purl/1276954. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1276954,

  title        = {Materials Data on La4Si4I3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La4Si4I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 10-coordinate geometry to nine Si2- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.17–3.28 Å. The La–I bond length is 3.33 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to six Si2- and three I1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.20 Å. There are one shorter (3.31 Å) and two longer (3.37 Å) La–I bond lengths. In the third La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four Si2- and four I1- atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) La–Si bond lengths. There are a spread of La–I bond distances ranging from 3.39–3.59 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to five Si2- and three I1- atoms to form distorted face-sharing LaSi5I3 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.02–3.16 Å. There are two shorter (3.24 Å) and one longer (3.33 Å) La–I bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six La+2.75+ and three Si2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six La+2.75+ and three Si2- atoms. The Si–Si bond length is 2.44 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to six La+2.75+ and two Si2- atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to six La+2.75+ and two Si2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.75+ atoms.},

  doi          = {10.17188/1276954},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276954

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