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

Publication Date:: 2016-02-03

Other Number(s):: mp-866817

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca-S-Sn; Ca2 S4 Sn1; crystal structure

OSTI Identifier:: 1311695

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

Citation Formats


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

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

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                    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:Wed Feb 03 19:00:00 EST 2016

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@article{osti_1311695,

  title        = {Materials Data on Ca2SnS4 (SG:14) by 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 orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.60–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.60–2.87 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.46 Å) and four longer (2.81 Å) Sn–S bond lengths.more »« less
Materials Data on Ca2SnS4 by Materials Project

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Ca2SnS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with six equivalent CaS7 pentagonal bipyramids, corners with three equivalent SnS4 tetrahedra, edges with three equivalent CaS7 pentagonal bipyramids, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.89–3.03 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six equivalent CaS7 pentagonal bipyramids and edges with four equivalent CaS7 pentagonalmore »« less
Materials Data on Ca2SnS4 by Materials Project

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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 to six S2- atoms to form CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with six CaS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.70–2.97 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra thatmore »« less
Materials Data on Ca2SnS4 by Materials Project

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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 octahedramore »« less
Materials Data on Ca2SnS4 by Materials Project

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Ca2SnS4 crystallizes in the monoclinic P2_1/c 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 two equivalent SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, and edges with two equivalent SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.86–3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.54 Å. Sn4+ ismore »« less

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