Materials Data on Bi4O5 by Materials Project

doi:10.17188/1283922

Title: Materials Data on Bi4O5 by Materials Project

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Abstract

Bi4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.90 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.53 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, corners with three equivalent BiO4 trigonal pyramids, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.45 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with four BiO5 square pyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-684589

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; Bi4O5; Bi-O

OSTI Identifier:: 1283922

DOI:: https://doi.org/10.17188/1283922

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                    The Materials Project. Materials Data on Bi4O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283922.

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                    The Materials Project. Materials Data on Bi4O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283922

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                    The Materials Project. 2020.  
"Materials Data on Bi4O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283922.  https://www.osti.gov/servlets/purl/1283922. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1283922,

  title        = {Materials Data on Bi4O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.90 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.53 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, corners with three equivalent BiO4 trigonal pyramids, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.45 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with four BiO5 square pyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+2.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.50+ atoms.},

  doi          = {10.17188/1283922},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283922

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