Materials Data on LaF3 by Materials Project

doi:10.17188/1270056

Title: Materials Data on LaF3 by Materials Project

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Abstract

LaF3 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve F1- atoms to form a mixture of face, edge, and corner-sharing LaF12 cuboctahedra. There are a spread of La–F bond distances ranging from 2.53–2.79 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.37–2.92 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing FLa4 tetrahedra. In the second F1- site, F1- is bonded in a 12-coordinate geometry to four La3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-557870

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; LaF3; F-La

OSTI Identifier:: 1270056

DOI:: https://doi.org/10.17188/1270056

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                    The Materials Project. Materials Data on LaF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270056.

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                    The Materials Project. Materials Data on LaF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270056

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                    The Materials Project. 2020.  
"Materials Data on LaF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270056.  https://www.osti.gov/servlets/purl/1270056. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1270056,

  title        = {Materials Data on LaF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaF3 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve F1- atoms to form a mixture of face, edge, and corner-sharing LaF12 cuboctahedra. There are a spread of La–F bond distances ranging from 2.53–2.79 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.37–2.92 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing FLa4 tetrahedra. In the second F1- site, F1- is bonded in a 12-coordinate geometry to four La3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms.},

  doi          = {10.17188/1270056},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270056

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