Materials Data on KEr2CuSe4 by Materials Project

doi:10.17188/1192032

Title: Materials Data on KEr2CuSe4 by Materials Project

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Abstract

KEr2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.91 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent ErSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Er–Se bond distances ranging from 2.82–2.93 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent ErSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Er3+, and one Cu1+ atom to form a mixture ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-16560

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; KEr2CuSe4; Cu-Er-K-Se

OSTI Identifier:: 1192032

DOI:: https://doi.org/10.17188/1192032

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                    The Materials Project. Materials Data on KEr2CuSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192032.

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                    The Materials Project. Materials Data on KEr2CuSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192032

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                    The Materials Project. 2020.  
"Materials Data on KEr2CuSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192032.  https://www.osti.gov/servlets/purl/1192032. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1192032,

  title        = {Materials Data on KEr2CuSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KEr2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.91 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent ErSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Er–Se bond distances ranging from 2.82–2.93 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent ErSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Er3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SeK2Er3Cu octahedra. The corner-sharing octahedral tilt angles are 62°. In the third Se2- site, Se2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Er3+ atoms.},

  doi          = {10.17188/1192032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192032

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