Materials Data on RbPS3 by Materials Project

doi:10.17188/1269624

Title: Materials Data on RbPS3 by Materials Project

Abstract

RbPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are six shorter (3.65 Å) and four longer (3.83 Å) Rb–S bond lengths. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.16 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom.

Publication Date:: 2020-07-16

Other Number(s):: mp-556953

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; RbPS3; P-Rb-S

OSTI Identifier:: 1269624

DOI:: 10.17188/1269624

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                    The Materials Project. Materials Data on RbPS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269624.

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                    The Materials Project. Materials Data on RbPS3 by Materials Project.  United States.  doi:10.17188/1269624.

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                    The Materials Project. 2020.  
"Materials Data on RbPS3 by Materials Project".  United States.  doi:10.17188/1269624.  https://www.osti.gov/servlets/purl/1269624. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1269624,

  title        = {Materials Data on RbPS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are six shorter (3.65 Å) and four longer (3.83 Å) Rb–S bond lengths. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.16 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom.},

  doi          = {10.17188/1269624},

  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)