Materials Data on Ca2SnS4 by Materials Project

doi:10.17188/1311580

Title: Materials Data on Ca2SnS4 by Materials Project

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Abstract

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 that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with four CaS6 octahedra, and edges with four equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.64–2.94 Å. Sn4+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight CaS6 octahedra, edges with five CaS6 octahedra, edges with two equivalent SnS7 pentagonal bipyramids, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-866496

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:: 1311580

DOI:: https://doi.org/10.17188/1311580

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                    The Materials Project. Materials Data on Ca2SnS4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1311580.

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                    The Materials Project. Materials Data on Ca2SnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311580

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                    The Materials Project. 2017.  
"Materials Data on Ca2SnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311580.  https://www.osti.gov/servlets/purl/1311580. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1311580,

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

  author       = {The Materials Project},

  abstractNote = {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 that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with four CaS6 octahedra, and edges with four equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.64–2.94 Å. Sn4+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight CaS6 octahedra, edges with five CaS6 octahedra, edges with two equivalent SnS7 pentagonal bipyramids, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Sn–S bond distances ranging from 2.68–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the third S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted edge-sharing SCa3Sn2 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sn4+ atoms.},

  doi          = {10.17188/1311580},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1311580

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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
Materials Data on Ca2SnS4 by Materials Project

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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
Materials Data on Ca2SnS4 by Materials Project

Dataset The Materials Project

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

Dataset The Materials Project

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
Materials Data on Ca2SnS4 by Materials Project

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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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