Materials Data on UMnS2O15 by Materials Project

doi:10.17188/1707876

Title: Materials Data on UMnS2O15 by Materials Project

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Abstract

UMnS2O15 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one UMnS2O15 sheet oriented in the (0, 0, 1) direction. U is bonded to seven O 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 1.79–2.45 Å. Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.61–2.04 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mnmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1202469

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; UMnS2O15; Mn-O-S-U

OSTI Identifier:: 1707876

DOI:: https://doi.org/10.17188/1707876

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                    The Materials Project. Materials Data on UMnS2O15 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707876.

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                    The Materials Project. Materials Data on UMnS2O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707876

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                    The Materials Project. 2019.  
"Materials Data on UMnS2O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707876.  https://www.osti.gov/servlets/purl/1707876. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707876,

  title        = {Materials Data on UMnS2O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UMnS2O15 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one UMnS2O15 sheet oriented in the (0, 0, 1) direction. U is bonded to seven O 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 1.79–2.45 Å. Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.61–2.04 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn and one O atom. The O–O bond length is 1.96 Å. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a single-bond geometry to one Mn atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one U atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom.},

  doi          = {10.17188/1707876},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707876

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