Materials Data on SbSe3N2Cl7 by Materials Project

doi:10.17188/1275861

Title: Materials Data on SbSe3N2Cl7 by Materials Project

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Abstract

SbCl6N2Se3Cl is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two N2Se3Cl clusters and two SbCl6 clusters. In each N2Se3Cl cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) N–Se bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two N5+ atoms. In the second Se2- site, Se2- is bonded in a single-bond geometry to one N5+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The Se–Cl bond length is 2.29 Å. Cl1- is bonded in a single-bond geometry to one Se2- atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-570693

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; SbSe3N2Cl7; Cl-N-Sb-Se

OSTI Identifier:: 1275861

DOI:: https://doi.org/10.17188/1275861

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                    The Materials Project. Materials Data on SbSe3N2Cl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275861.

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                    The Materials Project. Materials Data on SbSe3N2Cl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275861

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                    The Materials Project. 2020.  
"Materials Data on SbSe3N2Cl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275861.  https://www.osti.gov/servlets/purl/1275861. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1275861,

  title        = {Materials Data on SbSe3N2Cl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbCl6N2Se3Cl is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two N2Se3Cl clusters and two SbCl6 clusters. In each N2Se3Cl cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) N–Se bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two N5+ atoms. In the second Se2- site, Se2- is bonded in a single-bond geometry to one N5+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The Se–Cl bond length is 2.29 Å. Cl1- is bonded in a single-bond geometry to one Se2- atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.},

  doi          = {10.17188/1275861},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275861

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