Materials Data on SbC(Cl2O)2 by Materials Project

doi:10.17188/1270196

Title: Materials Data on SbC(Cl2O)2 by Materials Project

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Abstract

CSb(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CSb(OCl2)2 clusters. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Sb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four 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 Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-558165

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; SbC(Cl2O)2; C-Cl-O-Sb

OSTI Identifier:: 1270196

DOI:: https://doi.org/10.17188/1270196

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                    The Materials Project. Materials Data on SbC(Cl2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270196.

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                    The Materials Project. Materials Data on SbC(Cl2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270196

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                    The Materials Project. 2020.  
"Materials Data on SbC(Cl2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270196.  https://www.osti.gov/servlets/purl/1270196. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1270196,

  title        = {Materials Data on SbC(Cl2O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CSb(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CSb(OCl2)2 clusters. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Sb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four 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 Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four 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 Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.},

  doi          = {10.17188/1270196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1270196

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