Materials Data on Cs2UAs2O9 by Materials Project

doi:10.17188/1708134

Title: Materials Data on Cs2UAs2O9 by Materials Project

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Abstract

Cs2UAs2O9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.60 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are two shorter (1.82 Å) and four longer (2.30 Å) U–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of As–O bond distances ranging from 1.66–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°.more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1196336

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; Cs2UAs2O9; As-Cs-O-U

OSTI Identifier:: 1708134

DOI:: https://doi.org/10.17188/1708134

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                    The Materials Project. Materials Data on Cs2UAs2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708134.

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                    The Materials Project. Materials Data on Cs2UAs2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708134

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                    The Materials Project. 2020.  
"Materials Data on Cs2UAs2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708134.  https://www.osti.gov/servlets/purl/1708134. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1708134,

  title        = {Materials Data on Cs2UAs2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2UAs2O9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.60 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are two shorter (1.82 Å) and four longer (2.30 Å) U–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of As–O bond distances ranging from 1.66–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent As5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one As5+ atom.},

  doi          = {10.17188/1708134},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1708134

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