Materials Data on SnP2Cl8O3 by Materials Project

doi:10.17188/1271715

Title: Materials Data on SnP2Cl8O3 by Materials Project

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Abstract

SnP2O3Cl8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SnP2O3Cl8 cluster. Sn4+ is bonded to three O2- and three Cl1- atoms to form SnCl3O3 octahedra that share corners with three PCl2O2 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.17–2.24 Å. There are two shorter (2.37 Å) and one longer (2.39 Å) Sn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent SnCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. Both P–O bond lengths are 1.51 Å. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SnCl3O3 octahedra. The corner-sharing octahedral tilt angles are 30°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-560891

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; SnP2Cl8O3; Cl-O-P-Sn

OSTI Identifier:: 1271715

DOI:: https://doi.org/10.17188/1271715

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                    The Materials Project. Materials Data on SnP2Cl8O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271715.

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                    The Materials Project. Materials Data on SnP2Cl8O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271715

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                    The Materials Project. 2020.  
"Materials Data on SnP2Cl8O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271715.  https://www.osti.gov/servlets/purl/1271715. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1271715,

  title        = {Materials Data on SnP2Cl8O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnP2O3Cl8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SnP2O3Cl8 cluster. Sn4+ is bonded to three O2- and three Cl1- atoms to form SnCl3O3 octahedra that share corners with three PCl2O2 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.17–2.24 Å. There are two shorter (2.37 Å) and one longer (2.39 Å) Sn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent SnCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. Both P–O bond lengths are 1.51 Å. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SnCl3O3 octahedra. The corner-sharing octahedral tilt angles are 30°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are eight 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 Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1271715},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1271715

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