Materials Data on Cd5P3O13 by Materials Project

doi:10.17188/1728847

Title: Materials Data on Cd5P3O13 by Materials Project

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Abstract

Cd5P3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.43 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.37 Å) and three longer (2.45 Å) Cd–O bond lengths. In the third Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.49 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one P atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Cd and one P atom. In the fourth O site, O is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1226956

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; Cd5P3O13; Cd-O-P

OSTI Identifier:: 1728847

DOI:: https://doi.org/10.17188/1728847

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                    The Materials Project. Materials Data on Cd5P3O13 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728847.

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                    The Materials Project. Materials Data on Cd5P3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728847

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                    The Materials Project. 2019.  
"Materials Data on Cd5P3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728847.  https://www.osti.gov/servlets/purl/1728847. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1728847,

  title        = {Materials Data on Cd5P3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd5P3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.43 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.37 Å) and three longer (2.45 Å) Cd–O bond lengths. In the third Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.49 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one P atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Cd and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one P atom.},

  doi          = {10.17188/1728847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1728847

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