Materials Data on GaSe2NCl6 by Materials Project

doi:10.17188/1274145

Title: Materials Data on GaSe2NCl6 by Materials Project

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Abstract

(GaCl4)2N2(SeCl)4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight chloroselenurane molecules, and four GaCl4 clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-567956

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; GaSe2NCl6; Cl-Ga-N-Se

OSTI Identifier:: 1274145

DOI:: https://doi.org/10.17188/1274145

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                    The Materials Project. Materials Data on GaSe2NCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274145.

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                    The Materials Project. Materials Data on GaSe2NCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274145

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                    The Materials Project. 2020.  
"Materials Data on GaSe2NCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274145.  https://www.osti.gov/servlets/purl/1274145. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274145,

  title        = {Materials Data on GaSe2NCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(GaCl4)2N2(SeCl)4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight chloroselenurane molecules, and four GaCl4 clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.},

  doi          = {10.17188/1274145},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1274145

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