Materials Data on Pr4NiI5 by Materials Project

doi:10.17188/1277959

Title: Materials Data on Pr4NiI5 by Materials Project

Abstract

Pr4I5Ni crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. The Pr–Ni bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.43 Å. In the second Pr site, Pr is bonded to two equivalent Ni and four I atoms to form a mixture of edge and corner-sharing PrNi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both Pr–Ni bond lengths are 2.84 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Pr–I bond lengths. In the third Pr site, Pr is bonded to two equivalent Ni and four I atoms to form PrNi2I4 octahedra that share corners with four equivalent PrNi2I4 octahedra and edges with eight PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Pr–Ni bond lengths are 2.87 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Pr–I bond lengths. Ni is bonded to six Pr atoms to form edge-sharing NiPr6more »« less

Publication Date:: 2020-07-20

Other Number(s):: mp-618999

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Pr4NiI5; I-Ni-Pr

OSTI Identifier:: 1277959

DOI:: 10.17188/1277959

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                    The Materials Project. Materials Data on Pr4NiI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277959.

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                    The Materials Project. Materials Data on Pr4NiI5 by Materials Project.  United States.  doi:10.17188/1277959.

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                    The Materials Project. 2020.  
"Materials Data on Pr4NiI5 by Materials Project".  United States.  doi:10.17188/1277959.  https://www.osti.gov/servlets/purl/1277959. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1277959,

  title        = {Materials Data on Pr4NiI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr4I5Ni crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. The Pr–Ni bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.43 Å. In the second Pr site, Pr is bonded to two equivalent Ni and four I atoms to form a mixture of edge and corner-sharing PrNi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both Pr–Ni bond lengths are 2.84 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Pr–I bond lengths. In the third Pr site, Pr is bonded to two equivalent Ni and four I atoms to form PrNi2I4 octahedra that share corners with four equivalent PrNi2I4 octahedra and edges with eight PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Pr–Ni bond lengths are 2.87 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Pr–I bond lengths. Ni is bonded to six Pr atoms to form edge-sharing NiPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four Pr atoms.},

  doi          = {10.17188/1277959},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)