Materials Data on RbH2SNO3 by Materials Project

doi:10.17188/1301897

Title: Materials Data on RbH2SNO3 by Materials Project

Abstract

RbNH2SO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 3.09 Å. There are a spread of Rb–O bond distances ranging from 3.00–3.18 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S2- atom. In the third O2- site, O2- is bondedmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-773491

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; RbH2SNO3; H-N-O-Rb-S

OSTI Identifier:: 1301897

DOI:: 10.17188/1301897

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                    The Materials Project. Materials Data on RbH2SNO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301897.

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                    The Materials Project. Materials Data on RbH2SNO3 by Materials Project.  United States.  doi:10.17188/1301897.

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                    The Materials Project. 2020.  
"Materials Data on RbH2SNO3 by Materials Project".  United States.  doi:10.17188/1301897.  https://www.osti.gov/servlets/purl/1301897. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301897,

  title        = {Materials Data on RbH2SNO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbNH2SO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 3.09 Å. There are a spread of Rb–O bond distances ranging from 3.00–3.18 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom.},

  doi          = {10.17188/1301897},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)