Materials Data on NaW2(Br3O)2 by Materials Project

doi:10.17188/1269664

Title: Materials Data on NaW2(Br3O)2 by Materials Project

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Abstract

NaW2(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two NaW2(OBr3)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.20–3.30 Å. 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 a mixture of distorted edge and corner-sharing WBr4O2 octahedra. 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 2.54–2.71 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. 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 2.54–2.71 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+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-557030

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; NaW2(Br3O)2; Br-Na-O-W

OSTI Identifier:: 1269664

DOI:: https://doi.org/10.17188/1269664

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                    The Materials Project. Materials Data on NaW2(Br3O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269664.

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                    The Materials Project. Materials Data on NaW2(Br3O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269664

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                    The Materials Project. 2020.  
"Materials Data on NaW2(Br3O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269664.  https://www.osti.gov/servlets/purl/1269664. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1269664,

  title        = {Materials Data on NaW2(Br3O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaW2(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two NaW2(OBr3)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.20–3.30 Å. 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 a mixture of distorted edge and corner-sharing WBr4O2 octahedra. 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 2.54–2.71 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. 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 2.54–2.71 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 a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms.},

  doi          = {10.17188/1269664},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269664

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