Materials Data on Gd2Cl3 by Materials Project

doi:10.17188/1281334

Title: Materials Data on Gd2Cl3 by Materials Project

Abstract

Gd2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.70–2.87 Å. In the second Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.70–2.91 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.78–3.09 Å. In the fourth Gd site, Gd is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.76–3.13 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Gd atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Gd atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the fourth Cl site, Cl is bonded inmore »« less

Publication Date:: 2013-09-23

Other Number(s):: mp-656152

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; Gd2Cl3; Cl-Gd

OSTI Identifier:: 1281334

DOI:: https://doi.org/10.17188/1281334

Citation Formats


                    The Materials Project. Materials Data on Gd2Cl3 by Materials Project.  United States: N. p., 2013. 
        Web.  doi:10.17188/1281334.

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                    The Materials Project. Materials Data on Gd2Cl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281334

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                    The Materials Project. 2013.  
"Materials Data on Gd2Cl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281334.  https://www.osti.gov/servlets/purl/1281334. Pub date:Mon Sep 23 00:00:00 EDT 2013

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@article{osti_1281334,

  title        = {Materials Data on Gd2Cl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.70–2.87 Å. In the second Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.70–2.91 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.78–3.09 Å. In the fourth Gd site, Gd is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.76–3.13 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Gd atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Gd atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Gd atoms. In the fifth Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Gd atoms. In the sixth Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Gd atoms.},

  doi          = {10.17188/1281334},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2013},

  month        = {9}

}

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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)