Materials Data on YBi2NO7 by Materials Project

doi:10.17188/1695448

Title: Materials Data on YBi2NO7 by Materials Project

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Abstract

YBi2NO7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one YBi2NO7 sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.93 Å. N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.73 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1216119

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; YBi2NO7; Bi-N-O-Y

OSTI Identifier:: 1695448

DOI:: https://doi.org/10.17188/1695448

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                    The Materials Project. Materials Data on YBi2NO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695448.

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                    The Materials Project. Materials Data on YBi2NO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695448

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                    The Materials Project. 2020.  
"Materials Data on YBi2NO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695448.  https://www.osti.gov/servlets/purl/1695448. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1695448,

  title        = {Materials Data on YBi2NO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YBi2NO7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one YBi2NO7 sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.93 Å. N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.73 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+, one N5+, and one O2- atom. The O–O bond length is 1.47 Å.},

  doi          = {10.17188/1695448},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1695448

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