Materials Data on CaSnS3 by Materials Project

doi:10.17188/1311694

Title: Materials Data on CaSnS3 by Materials Project

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Abstract

CaSnS3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are four shorter (3.54 Å) and eight longer (3.55 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.54 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and faces with eight CaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to fourmore » Ca2+ and two equivalent Sn4+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-866816

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; CaSnS3; Ca-S-Sn

OSTI Identifier:: 1311694

DOI:: https://doi.org/10.17188/1311694

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                    The Materials Project. Materials Data on CaSnS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311694.

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                    The Materials Project. Materials Data on CaSnS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311694

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                    The Materials Project. 2020.  
"Materials Data on CaSnS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311694.  https://www.osti.gov/servlets/purl/1311694. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1311694,

  title        = {Materials Data on CaSnS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSnS3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are four shorter (3.54 Å) and eight longer (3.55 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.54 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and faces with eight CaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms.},

  doi          = {10.17188/1311694},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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