Materials Data on BaU(PS4)2 by Materials Project

doi:10.17188/1651452

Title: Materials Data on BaU(PS4)2 by Materials Project

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Abstract

BaU(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share edges with two equivalent BaS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.23 Å) and four longer (3.37 Å) Ba–S bond lengths. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent BaS8 hexagonal bipyramids. There are one shorter (2.01 Å) and three longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one U4+, and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1194605

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; BaU(PS4)2; Ba-P-S-U

OSTI Identifier:: 1651452

DOI:: https://doi.org/10.17188/1651452

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                    The Materials Project. Materials Data on BaU(PS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651452.

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                    The Materials Project. Materials Data on BaU(PS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651452

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                    The Materials Project. 2020.  
"Materials Data on BaU(PS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651452.  https://www.osti.gov/servlets/purl/1651452. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1651452,

  title        = {Materials Data on BaU(PS4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaU(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share edges with two equivalent BaS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.23 Å) and four longer (3.37 Å) Ba–S bond lengths. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent BaS8 hexagonal bipyramids. There are one shorter (2.01 Å) and three longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one U4+, and one P5+ atom.},

  doi          = {10.17188/1651452},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1651452

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