Materials Data on Zn4CdS5 by Materials Project

doi:10.17188/1711090

Title: Materials Data on Zn4CdS5 by Materials Project

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Abstract

CdZn4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent ZnS6 octahedra, edges with six equivalent CdS6 octahedra, and edges with six equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–S bond lengths are 2.71 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent CdS6 octahedra, corners with three equivalent ZnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.55 Å) and three longer (2.57 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–S bond lengths are 2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cd2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1215578

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; Zn4CdS5; Cd-S-Zn

OSTI Identifier:: 1711090

DOI:: https://doi.org/10.17188/1711090

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                    The Materials Project. Materials Data on Zn4CdS5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711090.

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                    The Materials Project. Materials Data on Zn4CdS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711090

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                    The Materials Project. 2020.  
"Materials Data on Zn4CdS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711090.  https://www.osti.gov/servlets/purl/1711090. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1711090,

  title        = {Materials Data on Zn4CdS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdZn4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent ZnS6 octahedra, edges with six equivalent CdS6 octahedra, and edges with six equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–S bond lengths are 2.71 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent CdS6 octahedra, corners with three equivalent ZnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.55 Å) and three longer (2.57 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–S bond lengths are 2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cd2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing SZn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six Zn2+ atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six equivalent Zn2+ atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1711090},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711090

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