Materials Data on Pr4C2Br5 by Materials Project

doi:10.17188/1727078

Title: Materials Data on Pr4C2Br5 by Materials Project

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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

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1220591

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; 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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