Materials Data on SbSeCl9 by Materials Project

doi:10.17188/1203039

Title: Materials Data on SbSeCl9 by Materials Project

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Abstract

SbSeCl9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four SbSeCl9 clusters. In two of the SbSeCl9 clusters, Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share a faceface with one SeCl6 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.36–2.48 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a faceface with one SbCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.19–2.87 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two ofmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-28985

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; SbSeCl9; Cl-Sb-Se

OSTI Identifier:: 1203039

DOI:: https://doi.org/10.17188/1203039

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                    The Materials Project. Materials Data on SbSeCl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203039.

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                    The Materials Project. Materials Data on SbSeCl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203039

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                    The Materials Project. 2020.  
"Materials Data on SbSeCl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203039.  https://www.osti.gov/servlets/purl/1203039. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1203039,

  title        = {Materials Data on SbSeCl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbSeCl9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four SbSeCl9 clusters. In two of the SbSeCl9 clusters, Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share a faceface with one SeCl6 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.36–2.48 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a faceface with one SbCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.19–2.87 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two of the SbSeCl9 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.37–2.48 Å. Se4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.19–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.},

  doi          = {10.17188/1203039},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203039

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