Materials Data on UP3H7O8 by Materials Project

doi:10.17188/1285622

Title: Materials Data on UP3H7O8 by Materials Project

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Abstract

UP3H7O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PH2O2 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There is one shorter (1.40 Å) and one longer (1.41 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-703376

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; UP3H7O8; H-O-P-U

OSTI Identifier:: 1285622

DOI:: https://doi.org/10.17188/1285622

Citation Formats


                    The Materials Project. Materials Data on UP3H7O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285622.

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                    The Materials Project. Materials Data on UP3H7O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285622

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                    The Materials Project. 2020.  
"Materials Data on UP3H7O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285622.  https://www.osti.gov/servlets/purl/1285622. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1285622,

  title        = {Materials Data on UP3H7O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UP3H7O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PH2O2 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There is one shorter (1.40 Å) and one longer (1.41 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded to two H+0.71+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.54 Å. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one P+2.33+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+, one P+2.33+, and one H+0.71+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P+2.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P+2.33+ and one H+0.71+ atom.},

  doi          = {10.17188/1285622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1285622

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