Materials Data on KAlCr2O10 by Materials Project

doi:10.17188/1687478

Title: Materials Data on KAlCr2O10 by Materials Project

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Abstract

KCr2AlO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.85–3.15 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Al–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Cr, and one Al atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Cr atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one Cr atom. In the fourth O site, O is bonded in a single-bond geometry to one Al atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1104925

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; KAlCr2O10; Al-Cr-K-O

OSTI Identifier:: 1687478

DOI:: https://doi.org/10.17188/1687478

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                    The Materials Project. Materials Data on KAlCr2O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687478.

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                    The Materials Project. Materials Data on KAlCr2O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687478

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                    The Materials Project. 2020.  
"Materials Data on KAlCr2O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687478.  https://www.osti.gov/servlets/purl/1687478. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1687478,

  title        = {Materials Data on KAlCr2O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCr2AlO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.85–3.15 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Al–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Cr, and one Al atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Cr atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one Cr atom. In the fourth O site, O is bonded in a single-bond geometry to one Al atom.},

  doi          = {10.17188/1687478},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1687478

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