Materials Data on Er10Mn13C18 by Materials Project

doi:10.17188/1738985

Title: Materials Data on Er10Mn13C18 by Materials Project

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Abstract

(Er5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Er5(Mn2C3)3 framework. In the Er5(Mn2C3)3 framework, there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight C+3.11- atoms to form distorted ErC8 hexagonal bipyramids that share edges with two equivalent ErC8 hexagonal bipyramids, edges with four equivalent ErC6 pentagonal pyramids, and faces with four equivalent ErC8 hexagonal bipyramids. There are four shorter (2.45 Å) and four longer (2.60 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six equivalent C+3.11- atoms to form distorted ErC6 pentagonal pyramids that share corners with six equivalent ErC6 pentagonal pyramids and edges with six equivalent ErC8 hexagonal bipyramids. There are three shorter (2.56 Å) and three longer (2.64 Å) Er–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.87 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Er3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CEr4Mn2 octahedra. The corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1198824

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; Er10Mn13C18; C-Er-Mn

OSTI Identifier:: 1738985

DOI:: https://doi.org/10.17188/1738985

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                    The Materials Project. Materials Data on Er10Mn13C18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738985.

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                    The Materials Project. Materials Data on Er10Mn13C18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738985

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                    The Materials Project. 2020.  
"Materials Data on Er10Mn13C18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738985.  https://www.osti.gov/servlets/purl/1738985. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738985,

  title        = {Materials Data on Er10Mn13C18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Er5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Er5(Mn2C3)3 framework. In the Er5(Mn2C3)3 framework, there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight C+3.11- atoms to form distorted ErC8 hexagonal bipyramids that share edges with two equivalent ErC8 hexagonal bipyramids, edges with four equivalent ErC6 pentagonal pyramids, and faces with four equivalent ErC8 hexagonal bipyramids. There are four shorter (2.45 Å) and four longer (2.60 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six equivalent C+3.11- atoms to form distorted ErC6 pentagonal pyramids that share corners with six equivalent ErC6 pentagonal pyramids and edges with six equivalent ErC8 hexagonal bipyramids. There are three shorter (2.56 Å) and three longer (2.64 Å) Er–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.87 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Er3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CEr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–69°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Er3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.39 Å.},

  doi          = {10.17188/1738985},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738985

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