Materials Data on US2(NO6)2 by Materials Project

doi:10.17188/1685887

Title: Materials Data on US2(NO6)2 by Materials Project

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Abstract

(UNS2O12)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one UNS2O12 sheet oriented in the (-1, 0, 2) direction. In the UNS2O12 sheet, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.52 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (2.06 Å) N–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one N3+, and one S6+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1200017

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; US2(NO6)2; N-O-S-U

OSTI Identifier:: 1685887

DOI:: https://doi.org/10.17188/1685887

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                    The Materials Project. Materials Data on US2(NO6)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685887.

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                    The Materials Project. Materials Data on US2(NO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685887

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                    The Materials Project. 2019.  
"Materials Data on US2(NO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685887.  https://www.osti.gov/servlets/purl/1685887. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1685887,

  title        = {Materials Data on US2(NO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(UNS2O12)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one UNS2O12 sheet oriented in the (-1, 0, 2) direction. In the UNS2O12 sheet, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.52 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (2.06 Å) N–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one N3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom.},

  doi          = {10.17188/1685887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685887

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