Materials Data on ErSe2NO11 by Materials Project

doi:10.17188/1676641

Title: Materials Data on ErSe2NO11 by Materials Project

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Abstract

ErNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ErNSe2O9 sheet oriented in the (0, 0, 1) direction. In the ErNSe2O9 sheet, Er is bonded to six O atoms to form ErO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.29 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.55 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Se–O bond distances ranging from 1.67–2.01 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the second Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1213595

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; ErSe2NO11; Er-N-O-Se

OSTI Identifier:: 1676641

DOI:: https://doi.org/10.17188/1676641

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                    The Materials Project. Materials Data on ErSe2NO11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676641.

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                    The Materials Project. Materials Data on ErSe2NO11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676641

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                    The Materials Project. 2020.  
"Materials Data on ErSe2NO11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676641.  https://www.osti.gov/servlets/purl/1676641. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1676641,

  title        = {Materials Data on ErSe2NO11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ErNSe2O9 sheet oriented in the (0, 0, 1) direction. In the ErNSe2O9 sheet, Er is bonded to six O atoms to form ErO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.29 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.55 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Se–O bond distances ranging from 1.67–2.01 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom.},

  doi          = {10.17188/1676641},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676641

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