Materials Data on KMo3Br7 by Materials Project

doi:10.17188/1263292

Title: Materials Data on KMo3Br7 by Materials Project

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Abstract

KMo3Br7 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 MoBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.38–3.50 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.63 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 (3.34 Å) and four longer (3.63 Å) K–Br bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with fourmore »« less

Authors:: The Materials Project

Publication Date:: 2014-03-09

Other Number(s):: mp-531064

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; KMo3Br7; Br-K-Mo

OSTI Identifier:: 1263292

DOI:: https://doi.org/10.17188/1263292

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                    The Materials Project. Materials Data on KMo3Br7 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1263292.

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                    The Materials Project. Materials Data on KMo3Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263292

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                    The Materials Project. 2014.  
"Materials Data on KMo3Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263292.  https://www.osti.gov/servlets/purl/1263292. Pub date:Sun Mar 09 00:00:00 EST 2014

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@article{osti_1263292,

  title        = {Materials Data on KMo3Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KMo3Br7 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 MoBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.38–3.50 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.63 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 (3.34 Å) and four longer (3.63 Å) K–Br bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Mo2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo2+ atom. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo2+ atom.},

  doi          = {10.17188/1263292},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {3}

}

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DOI: https://doi.org/10.17188/1263292

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