Materials Data on Ca3Sn2S7 by Materials Project

doi:10.17188/1677849

Title: Materials Data on Ca3Sn2S7 by Materials Project

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Abstract

Ca3Sn2S7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.84–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with eight equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Ca–S bond distances ranging from 2.77–2.99 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with five equivalent SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Sn–S bond distances ranging from 2.51–2.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share cornersmore »« less

Authors:: The Materials Project

Publication Date:: 2018-07-08

Other Number(s):: mp-1100350

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:: 1677849

DOI:: https://doi.org/10.17188/1677849

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                    The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1677849.

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                    The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677849

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                    The Materials Project. 2018.  
"Materials Data on Ca3Sn2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677849.  https://www.osti.gov/servlets/purl/1677849. Pub date:Sun Jul 08 00:00:00 EDT 2018

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@article{osti_1677849,

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

  author       = {The Materials Project},

  abstractNote = {Ca3Sn2S7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.84–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with eight equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Ca–S bond distances ranging from 2.77–2.99 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with five equivalent SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Sn–S bond distances ranging from 2.51–2.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent SCa3Sn tetrahedra, corners with eight equivalent SCa3Sn2 trigonal bipyramids, corners with two equivalent SCa2Sn2 trigonal pyramids, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with six equivalent SCa3Sn tetrahedra, a cornercorner with one SCa3Sn2 trigonal bipyramid, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with two equivalent SCa3Sn2 trigonal bipyramids, corners with four equivalent SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn tetrahedra, edges with three equivalent SCa3Sn2 trigonal bipyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.},

  doi          = {10.17188/1677849},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1677849

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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
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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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