Materials Data on CaLaI5 by Materials Project

doi:10.17188/1301087

Title: Materials Data on CaLaI5 by Materials Project

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Abstract

CaLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.07–3.41 Å. La3+ is bonded to six I1- atoms to form edge-sharing LaI6 octahedra. There are a spread of La–I bond distances ranging from 3.16–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-772170

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; CaLaI5; Ca-I-La

OSTI Identifier:: 1301087

DOI:: https://doi.org/10.17188/1301087

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                    The Materials Project. Materials Data on CaLaI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301087.

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                    The Materials Project. Materials Data on CaLaI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301087

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                    The Materials Project. 2020.  
"Materials Data on CaLaI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301087.  https://www.osti.gov/servlets/purl/1301087. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1301087,

  title        = {Materials Data on CaLaI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.07–3.41 Å. La3+ is bonded to six I1- atoms to form edge-sharing LaI6 octahedra. There are a spread of La–I bond distances ranging from 3.16–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom.},

  doi          = {10.17188/1301087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301087

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