Materials Data on PrSe2NO13 by Materials Project

doi:10.17188/1676943

Title: Materials Data on PrSe2NO13 by Materials Project

Dataset
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Abstract

(PrSe2O13)2N2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four ammonia molecules and two PrSe2O13 sheets oriented in the (0, 0, 1) direction. In each PrSe2O13 sheet, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.87 Å. Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one Se atom. In the seventh O site, O ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196750

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; PrSe2NO13; N-O-Pr-Se

OSTI Identifier:: 1676943

DOI:: https://doi.org/10.17188/1676943

Citation Formats


                    The Materials Project. Materials Data on PrSe2NO13 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676943.

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                    The Materials Project. Materials Data on PrSe2NO13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676943

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                    The Materials Project. 2019.  
"Materials Data on PrSe2NO13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676943.  https://www.osti.gov/servlets/purl/1676943. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676943,

  title        = {Materials Data on PrSe2NO13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(PrSe2O13)2N2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four ammonia molecules and two PrSe2O13 sheets oriented in the (0, 0, 1) direction. In each PrSe2O13 sheet, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.87 Å. Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å.},

  doi          = {10.17188/1676943},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676943

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