Materials Data on Cd3(SeO3)4 by Materials Project

doi:10.17188/1664787

Title: Materials Data on Cd3(SeO3)4 by Materials Project

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Abstract

Cd3(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cd3(SeO3)4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.73 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.76 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1203548

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; Cd3(SeO3)4; Cd-O-Se

OSTI Identifier:: 1664787

DOI:: https://doi.org/10.17188/1664787

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                    The Materials Project. Materials Data on Cd3(SeO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664787.

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                    The Materials Project. Materials Data on Cd3(SeO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664787

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                    The Materials Project. 2020.  
"Materials Data on Cd3(SeO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664787.  https://www.osti.gov/servlets/purl/1664787. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1664787,

  title        = {Materials Data on Cd3(SeO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd3(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cd3(SeO3)4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.73 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.76 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom.},

  doi          = {10.17188/1664787},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1664787

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