Materials Data on SrCd3S4 by Materials Project

doi:10.17188/1707095

Title: Materials Data on SrCd3S4 by Materials Project

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Abstract

SrCd3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Sr–S bond lengths are 2.95 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent SrS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent SrS6 octahedra, and edges with nine CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.77 Å) and three longer (2.79 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sr2+ and three equivalent Cd2+ atoms to form a mixture of edge andmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1217986

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; SrCd3S4; Cd-S-Sr

OSTI Identifier:: 1707095

DOI:: https://doi.org/10.17188/1707095

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                    The Materials Project. Materials Data on SrCd3S4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707095.

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                    The Materials Project. Materials Data on SrCd3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707095

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                    The Materials Project. 2019.  
"Materials Data on SrCd3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707095.  https://www.osti.gov/servlets/purl/1707095. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707095,

  title        = {Materials Data on SrCd3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCd3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Sr–S bond lengths are 2.95 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent SrS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent SrS6 octahedra, and edges with nine CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.77 Å) and three longer (2.79 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sr2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SSr3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six Cd2+ atoms to form a mixture of edge and corner-sharing SCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1707095},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707095

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