Materials Data on Ga2Sb2H16C4S7N2 by Materials Project

doi:10.17188/1652153

Title: Materials Data on Ga2Sb2H16C4S7N2 by Materials Project

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Abstract

Ga2Sb2S7((CH3)2NH2)2 is Germanium disuphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two Ga2Sb2S7 sheets oriented in the (0, 0, 1) direction. In each Ga2Sb2S7 sheet, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Sb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the second S2- site, S2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1202473

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; Ga2Sb2H16C4S7N2; C-Ga-H-N-S-Sb

OSTI Identifier:: 1652153

DOI:: https://doi.org/10.17188/1652153

Citation Formats


                    The Materials Project. Materials Data on Ga2Sb2H16C4S7N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652153.

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                    The Materials Project. Materials Data on Ga2Sb2H16C4S7N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652153

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                    The Materials Project. 2020.  
"Materials Data on Ga2Sb2H16C4S7N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652153.  https://www.osti.gov/servlets/purl/1652153. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1652153,

  title        = {Materials Data on Ga2Sb2H16C4S7N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ga2Sb2S7((CH3)2NH2)2 is Germanium disuphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two Ga2Sb2S7 sheets oriented in the (0, 0, 1) direction. In each Ga2Sb2S7 sheet, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Sb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom.},

  doi          = {10.17188/1652153},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1652153

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