Materials Data on K3V14O28 by Materials Project

doi:10.17188/1302586

Title: Materials Data on K3V14O28 by Materials Project

Abstract

K3V14O28 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.15 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.73 Å. There are four inequivalent V+3.79+ sites. In the first V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. In the second V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the third V+3.79+more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-774428

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; K3V14O28; K-O-V

OSTI Identifier:: 1302586

DOI:: 10.17188/1302586

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                    The Materials Project. Materials Data on K3V14O28 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302586.

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                    The Materials Project. Materials Data on K3V14O28 by Materials Project.  United States.  doi:10.17188/1302586.

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                    The Materials Project. 2020.  
"Materials Data on K3V14O28 by Materials Project".  United States.  doi:10.17188/1302586.  https://www.osti.gov/servlets/purl/1302586. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1302586,

  title        = {Materials Data on K3V14O28 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3V14O28 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.15 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.73 Å. There are four inequivalent V+3.79+ sites. In the first V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. In the second V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the third V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. In the fourth V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three V+3.79+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three V+3.79+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms.},

  doi          = {10.17188/1302586},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)