Materials Data on UVAgO6 by Materials Project

doi:10.17188/1278148

Title: Materials Data on UVAgO6 by Materials Project

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Abstract

UVAgO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–1.97 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–3.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U6+, two equivalent V5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-622619

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; UVAgO6; Ag-O-U-V

OSTI Identifier:: 1278148

DOI:: https://doi.org/10.17188/1278148

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                    The Materials Project. Materials Data on UVAgO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278148.

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                    The Materials Project. Materials Data on UVAgO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278148

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                    The Materials Project. 2020.  
"Materials Data on UVAgO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278148.  https://www.osti.gov/servlets/purl/1278148. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1278148,

  title        = {Materials Data on UVAgO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UVAgO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–1.97 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–3.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U6+, two equivalent V5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent U6+, one V5+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom.},

  doi          = {10.17188/1278148},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1278148

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