Materials Data on Na2FeBPO7 by Materials Project

doi:10.17188/1300854

Title: Materials Data on Na2FeBPO7 by Materials Project

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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

Authors:: The Materials Project

Publication Date:: 2017-06-23

Other Number(s):: mp-771801

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Na2FeBPO7; B-Fe-Na-O-P

OSTI Identifier:: 1300854

DOI:: https://doi.org/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:https://doi.org/10.17188/1300854

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                    The Materials Project. 2017.  
"Materials Data on Na2FeBPO7 by Materials Project".  United States.  doi:https://doi.org/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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DOI: https://doi.org/10.17188/1300854

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