Materials Data on CaLaI5 by Materials Project

doi:10.17188/1299794

Title: Materials Data on CaLaI5 by Materials Project

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 to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-770473

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CaLaI5; Ca-I-La

OSTI Identifier:: 1299794

DOI:: 10.17188/1299794

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                    The Materials Project. Materials Data on CaLaI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299794.

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                    The Materials Project. Materials Data on CaLaI5 by Materials Project.  United States.  doi:10.17188/1299794.

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                    The Materials Project. 2020.  
"Materials Data on CaLaI5 by Materials Project".  United States.  doi:10.17188/1299794.  https://www.osti.gov/servlets/purl/1299794. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1299794,

  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 to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms.},

  doi          = {10.17188/1299794},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)