Materials Data on SnCl2 by Materials Project

doi:10.17188/1274957

Title: Materials Data on SnCl2 by Materials Project

Abstract

SnCl2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnCl2 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded to five Cl1- atoms to form distorted edge-sharing SnCl5 square pyramids. There are a spread of Sn–Cl bond distances ranging from 2.63–3.04 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-569152

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; SnCl2; Cl-Sn

OSTI Identifier:: 1274957

DOI:: 10.17188/1274957

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                    The Materials Project. Materials Data on SnCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274957.

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                    The Materials Project. Materials Data on SnCl2 by Materials Project.  United States.  doi:10.17188/1274957.

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                    The Materials Project. 2020.  
"Materials Data on SnCl2 by Materials Project".  United States.  doi:10.17188/1274957.  https://www.osti.gov/servlets/purl/1274957. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1274957,

  title        = {Materials Data on SnCl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnCl2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnCl2 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded to five Cl1- atoms to form distorted edge-sharing SnCl5 square pyramids. There are a spread of Sn–Cl bond distances ranging from 2.63–3.04 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms.},

  doi          = {10.17188/1274957},

  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)