Materials Data on AlInS3 by Materials Project

doi:10.17188/1261751

Title: Materials Data on AlInS3 by Materials Project

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Abstract

InAlS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.52–2.71 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-504482

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; AlInS3; Al-In-S

OSTI Identifier:: 1261751

DOI:: https://doi.org/10.17188/1261751

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                    The Materials Project. Materials Data on AlInS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1261751.

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                    The Materials Project. Materials Data on AlInS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1261751

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                    The Materials Project. 2020.  
"Materials Data on AlInS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1261751.  https://www.osti.gov/servlets/purl/1261751. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1261751,

  title        = {Materials Data on AlInS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {InAlS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.52–2.71 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Al3+ atom.},

  doi          = {10.17188/1261751},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1261751

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