Materials Data on Ca5As3O14 by Materials Project

doi:10.17188/1705250

Title: Materials Data on Ca5As3O14 by Materials Project

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Abstract

Ca5As3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one O atom to form OCa3O tetrahedra that share corners with three equivalent OCa3As tetrahedra and a faceface with one OCa3O tetrahedra. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourth O site, O is bonded to three Ca and one As atommore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214218

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; Ca5As3O14; As-Ca-O

OSTI Identifier:: 1705250

DOI:: https://doi.org/10.17188/1705250

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                    The Materials Project. Materials Data on Ca5As3O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705250.

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                    The Materials Project. Materials Data on Ca5As3O14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705250

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                    The Materials Project. 2020.  
"Materials Data on Ca5As3O14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705250.  https://www.osti.gov/servlets/purl/1705250. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1705250,

  title        = {Materials Data on Ca5As3O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5As3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one O atom to form OCa3O tetrahedra that share corners with three equivalent OCa3As tetrahedra and a faceface with one OCa3O tetrahedra. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourth O site, O is bonded to three Ca and one As atom to form distorted OCa3As tetrahedra that share corners with two equivalent OCa3O tetrahedra and edges with two equivalent OCa3As tetrahedra.},

  doi          = {10.17188/1705250},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1705250

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