Materials Data on RbSm2CuSe4 by Materials Project

doi:10.17188/1191603

Title: Materials Data on RbSm2CuSe4 by Materials Project

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Abstract

RbSm2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.36–3.98 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent SmSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sm–Se bond distances ranging from 2.88–3.02 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SmSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cu–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+, three equivalent Sm3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SeRb2Sm3Cu octahedra.more »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-16116

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; RbSm2CuSe4; Cu-Rb-Se-Sm

OSTI Identifier:: 1191603

DOI:: https://doi.org/10.17188/1191603

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                    The Materials Project. Materials Data on RbSm2CuSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191603.

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                    The Materials Project. Materials Data on RbSm2CuSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191603

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                    The Materials Project. 2020.  
"Materials Data on RbSm2CuSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191603.  https://www.osti.gov/servlets/purl/1191603. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1191603,

  title        = {Materials Data on RbSm2CuSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbSm2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.36–3.98 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent SmSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sm–Se bond distances ranging from 2.88–3.02 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SmSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cu–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+, three equivalent Sm3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SeRb2Sm3Cu octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and four equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing SeRb2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 4–47°.},

  doi          = {10.17188/1191603},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191603

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