Materials Data on AgW2(Br3O)2 by Materials Project

doi:10.17188/1748535

Title: Materials Data on AgW2(Br3O)2 by Materials Project

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Abstract

W2Ag(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one W2Ag(OBr3)2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and an edgeedge with one AgBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.55–2.70 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and edges with two equivalent AgBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 pentagonal pyramids that share edges with three WBr4O2 octahedra and edges with two equivalent AgBr6 pentagonal pyramids. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1229084

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; AgW2(Br3O)2; Ag-Br-O-W

OSTI Identifier:: 1748535

DOI:: https://doi.org/10.17188/1748535

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                    The Materials Project. Materials Data on AgW2(Br3O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748535.

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                    The Materials Project. Materials Data on AgW2(Br3O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748535

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                    The Materials Project. 2020.  
"Materials Data on AgW2(Br3O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748535.  https://www.osti.gov/servlets/purl/1748535. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748535,

  title        = {Materials Data on AgW2(Br3O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W2Ag(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one W2Ag(OBr3)2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and an edgeedge with one AgBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.55–2.70 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and edges with two equivalent AgBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 pentagonal pyramids that share edges with three WBr4O2 octahedra and edges with two equivalent AgBr6 pentagonal pyramids. There are a spread of Ag–Br bond distances ranging from 2.84–3.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one W+4.50+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one W+4.50+ and two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one W+4.50+ and one Ag1+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and two equivalent Ag1+ atoms.},

  doi          = {10.17188/1748535},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748535

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