Materials Data on NiSn3(ClO)6 by Materials Project

doi:10.17188/1683847

Title: Materials Data on NiSn3(ClO)6 by Materials Project

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Abstract

NiSn3(OCl)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) Ni–O bond length. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.47 Å) and two longer (2.82 Å) Sn–Cl bond lengths. In the second Sn site, Sn is bonded to four O and two equivalent Cl atoms to form corner-sharing SnCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are two shorter (2.12 Å) and two longer (2.13 Å) Sn–O bond lengths. Both Sn–Cl bond lengths are 2.42 Å. In the third Sn site, Sn is bonded to six O atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.65 Å. In the second Omore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1211345

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; NiSn3(ClO)6; Cl-Ni-O-Sn

OSTI Identifier:: 1683847

DOI:: https://doi.org/10.17188/1683847

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                    The Materials Project. Materials Data on NiSn3(ClO)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1683847.

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                    The Materials Project. Materials Data on NiSn3(ClO)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683847

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                    The Materials Project. 2019.  
"Materials Data on NiSn3(ClO)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683847.  https://www.osti.gov/servlets/purl/1683847. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1683847,

  title        = {Materials Data on NiSn3(ClO)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiSn3(OCl)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) Ni–O bond length. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.47 Å) and two longer (2.82 Å) Sn–Cl bond lengths. In the second Sn site, Sn is bonded to four O and two equivalent Cl atoms to form corner-sharing SnCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are two shorter (2.12 Å) and two longer (2.13 Å) Sn–O bond lengths. Both Sn–Cl bond lengths are 2.42 Å. In the third Sn site, Sn is bonded to six O atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a T-shaped geometry to one Ni and two Sn atoms. In the third O site, O is bonded in a T-shaped geometry to one Ni and two Sn atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to one Sn and one O atom.},

  doi          = {10.17188/1683847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1683847

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