Materials Data on KMo3Br7 by Materials Project

doi:10.17188/1263292

Title: Materials Data on KMo3Br7 by Materials Project

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

Publication Date:: 2014-03-09

Other Number(s):: mp-531064

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)