Materials Data on Ca2SnS4 by Materials Project

doi:10.17188/1311699

Title: Materials Data on Ca2SnS4 by Materials Project

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Abstract

Ca2SnS4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.21 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.51 Å) and four longer (2.66 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with five equivalent SCa4Sn square pyramids, corners with four equivalent SCa3Sn2 trigonal bipyramids, edges with four equivalent SCa4Sn square pyramids, and edges with six equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four equivalent SCa4Sn square pyramids, corners with eight equivalent SCa3Sn2 trigonal bipyramids, edges with six equivalent SCa4Sn square pyramids, and edges with two equivalent SCa3Sn2 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-866824

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:: 1311699

DOI:: https://doi.org/10.17188/1311699

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                    The Materials Project. Materials Data on Ca2SnS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311699.

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                    The Materials Project. Materials Data on Ca2SnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311699

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                    The Materials Project. 2020.  
"Materials Data on Ca2SnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311699.  https://www.osti.gov/servlets/purl/1311699. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1311699,

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

  author       = {The Materials Project},

  abstractNote = {Ca2SnS4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.21 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.51 Å) and four longer (2.66 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with five equivalent SCa4Sn square pyramids, corners with four equivalent SCa3Sn2 trigonal bipyramids, edges with four equivalent SCa4Sn square pyramids, and edges with six equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four equivalent SCa4Sn square pyramids, corners with eight equivalent SCa3Sn2 trigonal bipyramids, edges with six equivalent SCa4Sn square pyramids, and edges with two equivalent SCa3Sn2 trigonal bipyramids.},

  doi          = {10.17188/1311699},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1311699

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Materials Data on Ca2SnS4 by Materials Project

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