Materials Data on BaNb2Bi2O9 by Materials Project

doi:10.17188/1269037

Title: Materials Data on BaNb2Bi2O9 by Materials Project

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Abstract

BaBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-555867

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; BaNb2Bi2O9; Ba-Bi-Nb-O

OSTI Identifier:: 1269037

DOI:: https://doi.org/10.17188/1269037

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                    The Materials Project. Materials Data on BaNb2Bi2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269037.

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                    The Materials Project. Materials Data on BaNb2Bi2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269037

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                    The Materials Project. 2020.  
"Materials Data on BaNb2Bi2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269037.  https://www.osti.gov/servlets/purl/1269037. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1269037,

  title        = {Materials Data on BaNb2Bi2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1269037},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269037

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