Materials Data on SbPCl8O by Materials Project

doi:10.17188/1199601

Title: Materials Data on SbPCl8O by Materials Project

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Abstract

SbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbPOCl8 clusters. Sb5+ is bonded to one O2- and five Cl1- atoms to form SbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Sb–O bond length is 2.27 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SbCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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 the fifth Cl1- site, Cl1- is bonded in a single-bondmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-23574

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cl-O-P-Sb; SbPCl8O; crystal structure

OSTI Identifier:: 1199601

DOI:: https://doi.org/10.17188/1199601

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                    Materials Data on SbPCl8O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199601.

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                    Materials Data on SbPCl8O by Materials Project.  United States.  doi:https://doi.org/10.17188/1199601

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                    2020.  
"Materials Data on SbPCl8O by Materials Project".  United States.  doi:https://doi.org/10.17188/1199601.  https://www.osti.gov/servlets/purl/1199601. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1199601,

  title        = {Materials Data on SbPCl8O by Materials Project},

  
  abstractNote = {SbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbPOCl8 clusters. Sb5+ is bonded to one O2- and five Cl1- atoms to form SbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Sb–O bond length is 2.27 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SbCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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 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          = {10.17188/1199601},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1199601

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