Materials Data on Na2FeBPO7 by Materials Project

doi:10.17188/1300854

Title: Materials Data on Na2FeBPO7 by Materials Project

Abstract

Na2FeBPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.39 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one B atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one B atom. In the third O site, O is bonded in a distorted tetrahedral geometry to two equivalent Na, one Fe, and onemore »« less

Publication Date:: 2017-06-23

Other Number(s):: mp-771801

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; Na2FeBPO7; B-Fe-Na-O-P

OSTI Identifier:: 1300854

DOI:: 10.17188/1300854

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                    The Materials Project. Materials Data on Na2FeBPO7 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1300854.

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                    The Materials Project. Materials Data on Na2FeBPO7 by Materials Project.  United States.  doi:10.17188/1300854.

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                    The Materials Project. 2017.  
"Materials Data on Na2FeBPO7 by Materials Project".  United States.  doi:10.17188/1300854.  https://www.osti.gov/servlets/purl/1300854. Pub date:Fri Jun 23 00:00:00 EDT 2017

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@article{osti_1300854,

  title        = {Materials Data on Na2FeBPO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2FeBPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.39 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one B atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one B atom. In the third O site, O is bonded in a distorted tetrahedral geometry to two equivalent Na, one Fe, and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Fe, and one P atom.},

  doi          = {10.17188/1300854},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {6}

}

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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)