Materials Data on Cr(GaS2)2 by Materials Project

doi:10.17188/1316669

Title: Materials Data on Cr(GaS2)2 by Materials Project

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Abstract

Cr(GaS2)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cr(GaS2)2 sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six equivalent CrS6 octahedra. There are four shorter (2.47 Å) and two longer (2.49 Å) Cr–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CrS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.29–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CrS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.29–2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr2+ and one Ga3+ atom to form a mixture of distortedmore »« less

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

Other Number(s):: mp-985304

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cr(GaS2)2; Cr-Ga-S; crystal structure

OSTI Identifier:: 1316669

DOI:: https://doi.org/10.17188/1316669

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                    Materials Data on Cr(GaS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316669.

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                    Materials Data on Cr(GaS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316669

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                    2020.  
"Materials Data on Cr(GaS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316669.  https://www.osti.gov/servlets/purl/1316669. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1316669,

  title        = {Materials Data on Cr(GaS2)2 by Materials Project},

  
  abstractNote = {Cr(GaS2)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cr(GaS2)2 sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six equivalent CrS6 octahedra. There are four shorter (2.47 Å) and two longer (2.49 Å) Cr–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CrS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.29–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CrS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.29–2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.},

  doi          = {10.17188/1316669},

  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/10.17188/1316669

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