Materials Data on Ca3Sn2S7 by Materials Project

doi:10.17188/1311715

Title: Materials Data on Ca3Sn2S7 by Materials Project

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Abstract

Ca3Sn2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.02 Å. In the second 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 2.80–3.32 Å. In the third 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 2.80–3.09 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.41–3.11 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-866869

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; Ca3Sn2S7; Ca-S-Sn

OSTI Identifier:: 1311715

DOI:: https://doi.org/10.17188/1311715

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                    The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311715.

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                    The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311715

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                    The Materials Project. 2020.  
"Materials Data on Ca3Sn2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311715.  https://www.osti.gov/servlets/purl/1311715. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1311715,

  title        = {Materials Data on Ca3Sn2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Sn2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.02 Å. In the second 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 2.80–3.32 Å. In the third 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 2.80–3.09 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.41–3.11 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra.},

  doi          = {10.17188/1311715},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1311715

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Materials Data on Ca3Sn2S7 by Materials Project

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Ca3Sn2S7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are four shorter (2.87 Å) and one longer (2.90 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.71–2.85 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spreadmore »« less
Materials Data on Ca3Sn2S7 by Materials Project

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Ca3Sn2S7 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 body-centered cubic geometry to eight S2- atoms. There are four shorter (3.11 Å) and four longer (3.12 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.30 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging frommore »« less
Materials Data on Ca3Sn2S7 by Materials Project

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Ca3Sn2S7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form distorted CaS12 cuboctahedra that share corners with four equivalent CaS12 cuboctahedra, faces with four equivalent CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 3.27–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Ca–S bond lengths.more »« less
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Ca3Sn2S7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 cuboctahedra that share edges with four equivalent CaS8 cuboctahedra and edges with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.28 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are one shorter (2.69 Å) and four longer (3.15 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedramore »« less
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Ca3Sn2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.10–3.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–2.93 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Sn–Smore »« less

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