Materials Data on GaSe3N2Cl5 by Materials Project

doi:10.17188/1275331

Title: Materials Data on GaSe3N2Cl5 by Materials Project

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Abstract

GaCl4N2Se3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaCl4 clusters and four N2Se3Cl 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 2.19–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted 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. In each N2Se3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) N–Se bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) N–Se bond length. There are three inequivalent Se2- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-569902

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; GaSe3N2Cl5; Cl-Ga-N-Se

OSTI Identifier:: 1275331

DOI:: https://doi.org/10.17188/1275331

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                    The Materials Project. Materials Data on GaSe3N2Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275331.

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                    The Materials Project. Materials Data on GaSe3N2Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275331

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                    The Materials Project. 2020.  
"Materials Data on GaSe3N2Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275331.  https://www.osti.gov/servlets/purl/1275331. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1275331,

  title        = {Materials Data on GaSe3N2Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaCl4N2Se3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaCl4 clusters and four N2Se3Cl 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 2.19–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted 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. In each N2Se3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) N–Se bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.28 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.},

  doi          = {10.17188/1275331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1275331

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