Materials Data on Pr4C2Br5 by Materials Project

doi:10.17188/1727078

Title: Materials Data on Pr4C2Br5 by Materials Project

Abstract

Pr4C2Br5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share corners with two equivalent PrC4Br4 hexagonal bipyramids, a cornercorner with one PrCBr5 octahedra, edges with three equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, and faces with three PrC4Br4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.68 Å) and two longer (2.71 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.16 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share corners with two equivalent PrC4Br4 hexagonal bipyramids, a cornercorner with one PrCBr5 octahedra, edges with three equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, and faces with three PrC4Br4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.67 Å) and two longer (2.71 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.09–3.16 Å. In the third Pr3+ site, Pr3+more »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1220591

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; Pr4C2Br5; Br-C-Pr

OSTI Identifier:: 1727078

DOI:: https://doi.org/10.17188/1727078

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                    The Materials Project. Materials Data on Pr4C2Br5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1727078.

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                    The Materials Project. Materials Data on Pr4C2Br5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727078

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                    The Materials Project. 2019.  
"Materials Data on Pr4C2Br5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727078.  https://www.osti.gov/servlets/purl/1727078. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1727078,

  title        = {Materials Data on Pr4C2Br5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr4C2Br5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share corners with two equivalent PrC4Br4 hexagonal bipyramids, a cornercorner with one PrCBr5 octahedra, edges with three equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, and faces with three PrC4Br4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.68 Å) and two longer (2.71 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.16 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share corners with two equivalent PrC4Br4 hexagonal bipyramids, a cornercorner with one PrCBr5 octahedra, edges with three equivalent PrC4Br4 hexagonal bipyramids, edges with four PrCBr5 octahedra, and faces with three PrC4Br4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.67 Å) and two longer (2.71 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.09–3.16 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with four PrCBr5 octahedra. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.23 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrC4Br4 hexagonal bipyramids, and edges with four PrCBr5 octahedra. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.20 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.40 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.},

  doi          = {10.17188/1727078},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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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)