Materials Data on Sr3GaO4F by Materials Project

doi:10.17188/1281005

Title: Materials Data on Sr3GaO4F by Materials Project

Abstract

Sr3GaO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and four longer (2.72 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.87 Å. Ga3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.88 Å. O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ga3+ atom. F1- is bonded to six Sr2+ atoms to form corner-sharing FSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

Publication Date:: 2020-07-15

Other Number(s):: mp-6509

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; Sr3GaO4F; F-Ga-O-Sr

OSTI Identifier:: 1281005

DOI:: 10.17188/1281005

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                    The Materials Project. Materials Data on Sr3GaO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281005.

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                    The Materials Project. Materials Data on Sr3GaO4F by Materials Project.  United States.  doi:10.17188/1281005.

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                    The Materials Project. 2020.  
"Materials Data on Sr3GaO4F by Materials Project".  United States.  doi:10.17188/1281005.  https://www.osti.gov/servlets/purl/1281005. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1281005,

  title        = {Materials Data on Sr3GaO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3GaO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and four longer (2.72 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.87 Å. Ga3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.88 Å. O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ga3+ atom. F1- is bonded to six Sr2+ atoms to form corner-sharing FSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.},

  doi          = {10.17188/1281005},

  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)