Materials Data on CaBiNO5 by Materials Project

doi:10.17188/1729622

Title: Materials Data on CaBiNO5 by Materials Project

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Abstract

CaBiO2NO3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two CaBiO2NO3 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ca–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.97 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1227260

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; CaBiNO5; Bi-Ca-N-O

OSTI Identifier:: 1729622

DOI:: https://doi.org/10.17188/1729622

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                    The Materials Project. Materials Data on CaBiNO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729622.

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                    The Materials Project. Materials Data on CaBiNO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729622

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                    The Materials Project. 2020.  
"Materials Data on CaBiNO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729622.  https://www.osti.gov/servlets/purl/1729622. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1729622,

  title        = {Materials Data on CaBiNO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaBiO2NO3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two CaBiO2NO3 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ca–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.97 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},

  doi          = {10.17188/1729622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729622

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