Materials Data on Ca2SnS4 (SG:14) by Materials Project

doi:10.17188/1311695

Title: Materials Data on Ca2SnS4 (SG:14) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: 2016-02-04

Other Number(s):: mp-866817

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; Ca2 S4 Sn1; Ca-S-Sn;

OSTI Identifier:: 1311695

DOI:: https://doi.org/10.17188/1311695

Citation Formats


                    The Materials Project. Materials Data on Ca2SnS4 (SG:14) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1311695.

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                    The Materials Project. Materials Data on Ca2SnS4 (SG:14) by Materials Project.  United States.  doi:https://doi.org/10.17188/1311695

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                    The Materials Project. 2016.  
"Materials Data on Ca2SnS4 (SG:14) by Materials Project".  United States.  doi:https://doi.org/10.17188/1311695.  https://www.osti.gov/servlets/purl/1311695. Pub date:Thu Feb 04 00:00:00 EST 2016

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@article{osti_1311695,

  title        = {Materials Data on Ca2SnS4 (SG:14) by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1311695},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {2}

}

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DOI: https://doi.org/10.17188/1311695

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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 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.23 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In themore »« 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
Materials Data on Ca2SnS4 by Materials Project

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Ca2SnS4 crystallizes in the monoclinic P2_1/m 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 distorted CaS6 pentagonal pyramids that share corners with four equivalent CaS6 pentagonal pyramids, corners with two equivalent SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.86–3.01 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6more »« less
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Ca2SnS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with ten equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ca–S bond distances ranging from 2.77–3.03 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with four equivalentmore »« less

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