Materials Data on AlCuSnS4 by Materials Project

doi:10.17188/1652491

Title: Materials Data on AlCuSnS4 by Materials Project

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Abstract

CuAlSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent AlS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) Al–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent AlS6 octahedra. All Sn–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one Al3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, two equivalent Al3+, and one Sn4+more » atom.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-1228961

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; AlCuSnS4; Al-Cu-S-Sn

OSTI Identifier:: 1652491

DOI:: https://doi.org/10.17188/1652491

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                    The Materials Project. Materials Data on AlCuSnS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652491.

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                    The Materials Project. Materials Data on AlCuSnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652491

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                    The Materials Project. 2020.  
"Materials Data on AlCuSnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652491.  https://www.osti.gov/servlets/purl/1652491. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1652491,

  title        = {Materials Data on AlCuSnS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuAlSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent AlS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) Al–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent AlS6 octahedra. All Sn–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one Al3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, two equivalent Al3+, and one Sn4+ atom.},

  doi          = {10.17188/1652491},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1652491

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