Materials Data on Ca2SnS4 by Materials Project

doi:10.17188/1311583

Title: Materials Data on Ca2SnS4 by Materials Project

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Abstract

Ca2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent SnS4 tetrahedra, edges with four CaS6 octahedra, and edges with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with eight CaS6 octahedra, corners with four equivalent SnS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ca–S bond distances ranging from 2.83–2.91 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 octahedra and edges with three CaS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are three inequivalent S2- sites. In the first S2-more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-866503

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; Ca2SnS4; Ca-S-Sn

OSTI Identifier:: 1311583

DOI:: https://doi.org/10.17188/1311583

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                    The Materials Project. Materials Data on Ca2SnS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311583.

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                    The Materials Project. Materials Data on Ca2SnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311583

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                    The Materials Project. 2020.  
"Materials Data on Ca2SnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311583.  https://www.osti.gov/servlets/purl/1311583. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1311583,

  title        = {Materials Data on Ca2SnS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent SnS4 tetrahedra, edges with four CaS6 octahedra, and edges with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with eight CaS6 octahedra, corners with four equivalent SnS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ca–S bond distances ranging from 2.83–2.91 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 octahedra and edges with three CaS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted corner-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom.},

  doi          = {10.17188/1311583},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1311583

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Materials Data on Ca2SnS4 by Materials Project

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Ca2SnS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent CaS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ca–S bond distances ranging from 2.72–2.98 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with twelve equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedramore »« less
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Ca2SnS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.72–3.37 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.34–2.42 Å. There are threemore »« less
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