Materials Data on Na6Bi2P(CO4)4 by Materials Project

doi:10.17188/1305584

Title: Materials Data on Na6Bi2P(CO4)4 by Materials Project

Abstract

Na6Bi2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. C+3.75+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.46 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C+3.75+, and one Bi3+ atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-778497

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; Na6Bi2P(CO4)4; Bi-C-Na-O-P

OSTI Identifier:: 1305584

DOI:: https://doi.org/10.17188/1305584

Citation Formats


                    The Materials Project. Materials Data on Na6Bi2P(CO4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305584.

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                    The Materials Project. Materials Data on Na6Bi2P(CO4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305584

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                    The Materials Project. 2020.  
"Materials Data on Na6Bi2P(CO4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305584.  https://www.osti.gov/servlets/purl/1305584. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1305584,

  title        = {Materials Data on Na6Bi2P(CO4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6Bi2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. C+3.75+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.46 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C+3.75+, and one Bi3+ atom.},

  doi          = {10.17188/1305584},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1305584

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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)