Materials Data on Cd(BO2)2 by Materials Project

doi:10.17188/1189524

Title: Materials Data on Cd(BO2)2 by Materials Project

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Abstract

Cd(BO2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.89 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.34 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.39 Å) and three longer (1.50 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.40 Å) and three longer (1.51 Å) B–Omore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-13335

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; Cd(BO2)2; B-Cd-O

OSTI Identifier:: 1189524

DOI:: https://doi.org/10.17188/1189524

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                    The Materials Project. Materials Data on Cd(BO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189524.

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                    The Materials Project. Materials Data on Cd(BO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189524

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                    The Materials Project. 2020.  
"Materials Data on Cd(BO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189524.  https://www.osti.gov/servlets/purl/1189524. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1189524,

  title        = {Materials Data on Cd(BO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd(BO2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.89 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.34 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.39 Å) and three longer (1.50 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.40 Å) and three longer (1.51 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms.},

  doi          = {10.17188/1189524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189524

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