Materials Data on Li4Cr5SbO12 by Materials Project

doi:10.17188/1303773

Title: Materials Data on Li4Cr5SbO12 by Materials Project

Abstract

Li4Cr5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with three equivalent CrO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.08 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and onemore »« less

Publication Date:: 2020-06-05

Other Number(s):: mp-775869

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; Li4Cr5SbO12; Cr-Li-O-Sb

OSTI Identifier:: 1303773

DOI:: 10.17188/1303773

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                    The Materials Project. Materials Data on Li4Cr5SbO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303773.

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                    The Materials Project. Materials Data on Li4Cr5SbO12 by Materials Project.  United States.  doi:10.17188/1303773.

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                    The Materials Project. 2020.  
"Materials Data on Li4Cr5SbO12 by Materials Project".  United States.  doi:10.17188/1303773.  https://www.osti.gov/servlets/purl/1303773. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1303773,

  title        = {Materials Data on Li4Cr5SbO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4Cr5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with three equivalent CrO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.08 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with three OLi2Cr3 square pyramids, corners with five equivalent OLiCr2Sb trigonal pyramids, and edges with two equivalent OLiCr2Sb trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five OLi2Cr3 square pyramids, corners with two equivalent OLiCr2Sb trigonal pyramids, and edges with seven OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five OLi2Cr3 square pyramids, corners with two equivalent OLiCr2Sb trigonal pyramids, and edges with seven OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Sb5+ atom.},

  doi          = {10.17188/1303773},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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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)