Materials Data on U2Cu2As3O by Materials Project

doi:10.17188/1276448

Title: Materials Data on U2Cu2As3O by Materials Project

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Abstract

U2Cu2As3O crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) U–As bond lengths. In the second U+4.50+ site, U+4.50+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All U–As bond lengths are 3.10 Å. All U–O bond lengths are 2.33 Å. Cu1+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent As3- atoms. All As–As bond lengths are 2.76 Å. O2- is bonded to four equivalent U+4.50+ atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-572929

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; U2Cu2As3O; As-Cu-O-U

OSTI Identifier:: 1276448

DOI:: https://doi.org/10.17188/1276448

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                    The Materials Project. Materials Data on U2Cu2As3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276448.

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                    The Materials Project. Materials Data on U2Cu2As3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1276448

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                    The Materials Project. 2020.  
"Materials Data on U2Cu2As3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1276448.  https://www.osti.gov/servlets/purl/1276448. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276448,

  title        = {Materials Data on U2Cu2As3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U2Cu2As3O crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) U–As bond lengths. In the second U+4.50+ site, U+4.50+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All U–As bond lengths are 3.10 Å. All U–O bond lengths are 2.33 Å. Cu1+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent As3- atoms. All As–As bond lengths are 2.76 Å. O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.},

  doi          = {10.17188/1276448},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276448

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