Materials Data on Ca2UO17 by Materials Project

doi:10.17188/1681645

Title: Materials Data on Ca2UO17 by Materials Project

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Abstract

(Ca2UO16)2O2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four water molecules and one Ca2UO16 framework. In the Ca2UO16 framework, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded to two equivalent Ca, one U, and one O atom to form a mixture of distorted edge, corner, and face-sharing OCa2UO trigonal pyramids. The O–O bond length is 1.49 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1205219

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; Ca2UO17; Ca-O-U

OSTI Identifier:: 1681645

DOI:: https://doi.org/10.17188/1681645

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                    The Materials Project. Materials Data on Ca2UO17 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681645.

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                    The Materials Project. Materials Data on Ca2UO17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681645

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                    The Materials Project. 2019.  
"Materials Data on Ca2UO17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681645.  https://www.osti.gov/servlets/purl/1681645. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1681645,

  title        = {Materials Data on Ca2UO17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Ca2UO16)2O2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four water molecules and one Ca2UO16 framework. In the Ca2UO16 framework, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded to two equivalent Ca, one U, and one O atom to form a mixture of distorted edge, corner, and face-sharing OCa2UO trigonal pyramids. The O–O bond length is 1.49 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded to two equivalent Ca, one U, and one O atom to form a mixture of distorted edge, corner, and face-sharing OCa2UO trigonal pyramids. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one U and one O atom. The O–O bond length is 1.32 Å.},

  doi          = {10.17188/1681645},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1681645

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