Materials Data on NaBi3(BrO2)2 by Materials Project

doi:10.17188/1757555

Title: Materials Data on NaBi3(BrO2)2 by Materials Project

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Abstract

NaBi3(O2Br)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Na–O bond lengths are 2.40 Å. There are two shorter (3.42 Å) and two longer (3.46 Å) Na–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.47 Å) and two longer (3.51 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.52 Å) Bi–Br bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1220821

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; NaBi3(BrO2)2; Bi-Br-Na-O

OSTI Identifier:: 1757555

DOI:: https://doi.org/10.17188/1757555

Citation Formats


                    The Materials Project. Materials Data on NaBi3(BrO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757555.

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                    The Materials Project. Materials Data on NaBi3(BrO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757555

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                    The Materials Project. 2020.  
"Materials Data on NaBi3(BrO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757555.  https://www.osti.gov/servlets/purl/1757555. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757555,

  title        = {Materials Data on NaBi3(BrO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBi3(O2Br)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Na–O bond lengths are 2.40 Å. There are two shorter (3.42 Å) and two longer (3.46 Å) Na–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.47 Å) and two longer (3.51 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.52 Å) Bi–Br bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.},

  doi          = {10.17188/1757555},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757555

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