Materials Data on PrS3(NO3)3 by Materials Project

doi:10.17188/1684135

Title: Materials Data on PrS3(NO3)3 by Materials Project

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Abstract

(Pr(SO3)3)2(N2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one Pr(SO3)3 framework. In the Pr(SO3)3 framework, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.62 Å) Pr–O bond lengths. S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S+0.67+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1209394

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; PrS3(NO3)3; N-O-Pr-S

OSTI Identifier:: 1684135

DOI:: https://doi.org/10.17188/1684135

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                    The Materials Project. Materials Data on PrS3(NO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684135.

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                    The Materials Project. Materials Data on PrS3(NO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684135

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                    The Materials Project. 2020.  
"Materials Data on PrS3(NO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684135.  https://www.osti.gov/servlets/purl/1684135. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1684135,

  title        = {Materials Data on PrS3(NO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Pr(SO3)3)2(N2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one Pr(SO3)3 framework. In the Pr(SO3)3 framework, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.62 Å) Pr–O bond lengths. S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S+0.67+ atom.},

  doi          = {10.17188/1684135},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1684135

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