Materials Data on La5Si4 by Materials Project

doi:10.17188/1193069

Title: Materials Data on La5Si4 by Materials Project

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Abstract

La5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of La–Si bond distances ranging from 3.04–3.19 Å. In the second La site, La is bonded to six Si atoms to form a mixture of distorted edge, corner, and face-sharing LaSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of La–Si bond distances ranging from 3.20–3.41 Å. In the third La site, La is bonded to six Si atoms to form a mixture of corner and face-sharing LaSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are four shorter (3.20 Å) and two longer (3.25 Å) La–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven La and one Si atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-18345

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; La5Si4; La-Si

OSTI Identifier:: 1193069

DOI:: https://doi.org/10.17188/1193069

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                    The Materials Project. Materials Data on La5Si4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193069.

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                    The Materials Project. Materials Data on La5Si4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193069

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                    The Materials Project. 2020.  
"Materials Data on La5Si4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193069.  https://www.osti.gov/servlets/purl/1193069. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1193069,

  title        = {Materials Data on La5Si4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of La–Si bond distances ranging from 3.04–3.19 Å. In the second La site, La is bonded to six Si atoms to form a mixture of distorted edge, corner, and face-sharing LaSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of La–Si bond distances ranging from 3.20–3.41 Å. In the third La site, La is bonded to six Si atoms to form a mixture of corner and face-sharing LaSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are four shorter (3.20 Å) and two longer (3.25 Å) La–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven La and one Si atom.},

  doi          = {10.17188/1193069},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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