Materials Data on NbBi2O5F by Materials Project

doi:10.17188/1747067

Title: Materials Data on NbBi2O5F by Materials Project

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Abstract

Bi2NbO5F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. The Nb–F bond length is 2.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. The Bi–F bond length is 2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. The Bi–F bond length is 2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1220571

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; NbBi2O5F; Bi-F-Nb-O

OSTI Identifier:: 1747067

DOI:: https://doi.org/10.17188/1747067

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                    The Materials Project. Materials Data on NbBi2O5F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747067.

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                    The Materials Project. Materials Data on NbBi2O5F by Materials Project.  United States.  doi:https://doi.org/10.17188/1747067

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                    The Materials Project. 2020.  
"Materials Data on NbBi2O5F by Materials Project".  United States.  doi:https://doi.org/10.17188/1747067.  https://www.osti.gov/servlets/purl/1747067. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1747067,

  title        = {Materials Data on NbBi2O5F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi2NbO5F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. The Nb–F bond length is 2.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. The Bi–F bond length is 2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. The Bi–F bond length is 2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms.},

  doi          = {10.17188/1747067},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1747067

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