Materials Data on K3SmN6 by Materials Project

doi:10.17188/1740192

Title: Materials Data on K3SmN6 by Materials Project

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Abstract

K3SmN6 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N1- atoms. There are four shorter (2.76 Å) and two longer (3.35 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six N1- atoms to form distorted KN6 octahedra that share corners with two equivalent SmN6 octahedra, edges with two equivalent SmN6 octahedra, and edges with three equivalent KN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of K–N bond distances ranging from 2.79–3.08 Å. Sm3+ is bonded to six N1- atoms to form SmN6 octahedra that share corners with four equivalent KN6 octahedra and edges with four equivalent KN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.35 Å) and two longer (2.38 Å) Sm–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted see-saw-like geometry to three K1+ and one Sm3+ atom. In the second N1- site, N1- is bonded in a distorted see-saw-like geometry to three K1+ and onemore » Sm3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1080840

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; K3SmN6; K-N-Sm

OSTI Identifier:: 1740192

DOI:: https://doi.org/10.17188/1740192

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                    The Materials Project. Materials Data on K3SmN6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740192.

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                    The Materials Project. Materials Data on K3SmN6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740192

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                    The Materials Project. 2020.  
"Materials Data on K3SmN6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740192.  https://www.osti.gov/servlets/purl/1740192. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740192,

  title        = {Materials Data on K3SmN6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3SmN6 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N1- atoms. There are four shorter (2.76 Å) and two longer (3.35 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six N1- atoms to form distorted KN6 octahedra that share corners with two equivalent SmN6 octahedra, edges with two equivalent SmN6 octahedra, and edges with three equivalent KN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of K–N bond distances ranging from 2.79–3.08 Å. Sm3+ is bonded to six N1- atoms to form SmN6 octahedra that share corners with four equivalent KN6 octahedra and edges with four equivalent KN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.35 Å) and two longer (2.38 Å) Sm–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted see-saw-like geometry to three K1+ and one Sm3+ atom. In the second N1- site, N1- is bonded in a distorted see-saw-like geometry to three K1+ and one Sm3+ atom.},

  doi          = {10.17188/1740192},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740192

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