Materials Data on CaSm2S3 by Materials Project

doi:10.17188/1748671

Title: Materials Data on CaSm2S3 by Materials Project

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Abstract

CaSm2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ca–S bond lengths are 2.84 Å. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent CaS6 octahedra, and edges with nine equivalent SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.79 Å) and three longer (2.92 Å) Sm–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SCa3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 4°.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1227043

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; CaSm2S3; Ca-S-Sm

OSTI Identifier:: 1748671

DOI:: https://doi.org/10.17188/1748671

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                    The Materials Project. Materials Data on CaSm2S3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748671.

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                    The Materials Project. Materials Data on CaSm2S3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748671

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                    The Materials Project. 2020.  
"Materials Data on CaSm2S3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748671.  https://www.osti.gov/servlets/purl/1748671. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1748671,

  title        = {Materials Data on CaSm2S3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSm2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ca–S bond lengths are 2.84 Å. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent CaS6 octahedra, and edges with nine equivalent SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.79 Å) and three longer (2.92 Å) Sm–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SCa3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 4°.},

  doi          = {10.17188/1748671},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748671

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