Materials Data on La2Cd2O5 by Materials Project

doi:10.17188/1300125

Title: Materials Data on La2Cd2O5 by Materials Project

Abstract

La2Cd2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cd–O bond distances ranging from 2.20–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Cd2+ atoms to form distorted corner-sharing OLa2Cd2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Cd2+ atoms to form corner-sharing OLa2Cd2 tetrahedra. In the third O2-more »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-770847

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; La2Cd2O5; Cd-La-O

OSTI Identifier:: 1300125

DOI:: 10.17188/1300125

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                    The Materials Project. Materials Data on La2Cd2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300125.

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                    The Materials Project. Materials Data on La2Cd2O5 by Materials Project.  United States.  doi:10.17188/1300125.

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                    The Materials Project. 2020.  
"Materials Data on La2Cd2O5 by Materials Project".  United States.  doi:10.17188/1300125.  https://www.osti.gov/servlets/purl/1300125. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1300125,

  title        = {Materials Data on La2Cd2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Cd2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cd–O bond distances ranging from 2.20–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Cd2+ atoms to form distorted corner-sharing OLa2Cd2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Cd2+ atoms to form corner-sharing OLa2Cd2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cd2+ atoms.},

  doi          = {10.17188/1300125},

  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)