Materials Data on Na3Sb5O14 by Materials Project

doi:10.17188/1306437

Title: Materials Data on Na3Sb5O14 by Materials Project

Abstract

Na3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.18 Å. In the third Sb5+ site, Sb5+ is bondedmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-779589

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; Na3Sb5O14; Na-O-Sb

OSTI Identifier:: 1306437

DOI:: 10.17188/1306437

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                    The Materials Project. Materials Data on Na3Sb5O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306437.

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                    The Materials Project. Materials Data on Na3Sb5O14 by Materials Project.  United States.  doi:10.17188/1306437.

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                    The Materials Project. 2020.  
"Materials Data on Na3Sb5O14 by Materials Project".  United States.  doi:10.17188/1306437.  https://www.osti.gov/servlets/purl/1306437. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1306437,

  title        = {Materials Data on Na3Sb5O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.18 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.13 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms.},

  doi          = {10.17188/1306437},

  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)