Materials Data on Zn3Cd3(BO3)4 by Materials Project

doi:10.17188/1741141

Title: Materials Data on Zn3Cd3(BO3)4 by Materials Project

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Abstract

Cd3Zn3B4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.28 Å) Cd–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1215644

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; Zn3Cd3(BO3)4; B-Cd-O-Zn

OSTI Identifier:: 1741141

DOI:: https://doi.org/10.17188/1741141

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                    The Materials Project. Materials Data on Zn3Cd3(BO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741141.

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                    The Materials Project. Materials Data on Zn3Cd3(BO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741141

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                    The Materials Project. 2020.  
"Materials Data on Zn3Cd3(BO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741141.  https://www.osti.gov/servlets/purl/1741141. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1741141,

  title        = {Materials Data on Zn3Cd3(BO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd3Zn3B4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.28 Å) Cd–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom.},

  doi          = {10.17188/1741141},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1741141

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