Materials Data on UCrO9 by Materials Project

doi:10.17188/1664087

Title: Materials Data on UCrO9 by Materials Project

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Abstract

UCrO9UCrO7O2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two oxygen molecules; one UCrO7 ribbon oriented in the (0, 1, 0) direction; and one UCrO9 ribbon oriented in the (0, 1, 0) direction. In the UCrO7 ribbon, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a bent 150 degrees geometrymore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1179331

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; UCrO9; Cr-O-U

OSTI Identifier:: 1664087

DOI:: https://doi.org/10.17188/1664087

Citation Formats


                    The Materials Project. Materials Data on UCrO9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1664087.

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                    The Materials Project. Materials Data on UCrO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664087

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                    The Materials Project. 2019.  
"Materials Data on UCrO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664087.  https://www.osti.gov/servlets/purl/1664087. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1664087,

  title        = {Materials Data on UCrO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UCrO9UCrO7O2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two oxygen molecules; one UCrO7 ribbon oriented in the (0, 1, 0) direction; and one UCrO9 ribbon oriented in the (0, 1, 0) direction. In the UCrO7 ribbon, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the UCrO9 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with three equivalent CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.61 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one U and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom.},

  doi          = {10.17188/1664087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1664087

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