Materials Data on Ca(ReO5)2 by Materials Project

doi:10.17188/1742035

Title: Materials Data on Ca(ReO5)2 by Materials Project

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Abstract

Ca(ReO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fifth O site, O is bonded in a linear geometry to one Ca andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1198612

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; Ca(ReO5)2; Ca-O-Re

OSTI Identifier:: 1742035

DOI:: https://doi.org/10.17188/1742035

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                    The Materials Project. Materials Data on Ca(ReO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742035.

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                    The Materials Project. Materials Data on Ca(ReO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742035

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                    The Materials Project. 2020.  
"Materials Data on Ca(ReO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742035.  https://www.osti.gov/servlets/purl/1742035. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1742035,

  title        = {Materials Data on Ca(ReO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(ReO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fifth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the sixth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Re atom.},

  doi          = {10.17188/1742035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1742035

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Materials Data on Ca(ReO5)2 by Materials Project

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