Materials Data on KW3Br7 by Materials Project

doi:10.17188/1263358

Title: Materials Data on KW3Br7 by Materials Project

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Abstract

KW3Br7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Br1- atoms to form KBr6 octahedra that share corners with six WBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.37–3.51 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.60 Å) K–Br bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.36 Å) and four longer (3.61 Å) K–Br bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–Br bond distances ranging from 2.61–2.67 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with fourmore »« less

Authors:: The Materials Project

Publication Date:: 2015-01-06

Other Number(s):: mp-531952

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; KW3Br7; Br-K-W

OSTI Identifier:: 1263358

DOI:: https://doi.org/10.17188/1263358

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                    The Materials Project. Materials Data on KW3Br7 by Materials Project.  United States: N. p., 2015. 
        Web.  doi:10.17188/1263358.

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                    The Materials Project. Materials Data on KW3Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263358

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                    The Materials Project. 2015.  
"Materials Data on KW3Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263358.  https://www.osti.gov/servlets/purl/1263358. Pub date:Tue Jan 06 00:00:00 EST 2015

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@article{osti_1263358,

  title        = {Materials Data on KW3Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KW3Br7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Br1- atoms to form KBr6 octahedra that share corners with six WBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.37–3.51 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.60 Å) K–Br bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.36 Å) and four longer (3.61 Å) K–Br bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–Br bond distances ranging from 2.61–2.67 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.65 Å) and one longer (2.67 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three W2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one K1+ and one W2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one W2+ atom. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three W2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one W2+ atom.},

  doi          = {10.17188/1263358},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2015},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1263358

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