Materials Data on RbNpCuS3 by Materials Project

doi:10.17188/1311844

Title: Materials Data on RbNpCuS3 by Materials Project

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Abstract

RbNpCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.66 Å. Np4+ is bonded to six S2- atoms to form NpS6 octahedra that share corners with two equivalent NpS6 octahedra, edges with two equivalent NpS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.69 Å) and four longer (2.71 Å) Np–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent NpS6 octahedra. There are two shorter (2.30 Å) and two longer (2.40 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Np4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Np4+, and two equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-867188

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; RbNpCuS3; Cu-Np-Rb-S

OSTI Identifier:: 1311844

DOI:: https://doi.org/10.17188/1311844

Citation Formats


                    The Materials Project. Materials Data on RbNpCuS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311844.

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                    The Materials Project. Materials Data on RbNpCuS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311844

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                    The Materials Project. 2020.  
"Materials Data on RbNpCuS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311844.  https://www.osti.gov/servlets/purl/1311844. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1311844,

  title        = {Materials Data on RbNpCuS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbNpCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.66 Å. Np4+ is bonded to six S2- atoms to form NpS6 octahedra that share corners with two equivalent NpS6 octahedra, edges with two equivalent NpS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.69 Å) and four longer (2.71 Å) Np–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent NpS6 octahedra. There are two shorter (2.30 Å) and two longer (2.40 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Np4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Np4+, and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1311844},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1311844

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