Materials Data on FeBiPPbO7 by Materials Project

doi:10.17188/1751770

Title: Materials Data on FeBiPPbO7 by Materials Project

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Abstract

FePbBiPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with two equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one FeO6 pentagonal pyramid, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids and corners with two equivalent BiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1225376

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; FeBiPPbO7; Bi-Fe-O-P-Pb

OSTI Identifier:: 1751770

DOI:: https://doi.org/10.17188/1751770

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                    The Materials Project. Materials Data on FeBiPPbO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751770.

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                    The Materials Project. Materials Data on FeBiPPbO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751770

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                    The Materials Project. 2020.  
"Materials Data on FeBiPPbO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751770.  https://www.osti.gov/servlets/purl/1751770. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1751770,

  title        = {Materials Data on FeBiPPbO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FePbBiPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with two equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one FeO6 pentagonal pyramid, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids and corners with two equivalent BiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe2+, two equivalent Pb4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Fe2+, one Pb4+, and two equivalent Bi3+ atoms to form distorted corner-sharing OFeBi2Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one P5+ atom.},

  doi          = {10.17188/1751770},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1751770

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