Materials Data on K8Li9Cr4O16 by Materials Project

doi:10.17188/1308833

Title: Materials Data on K8Li9Cr4O16 by Materials Project

Abstract

K8Li9Cr4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.89 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to twomore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-850924

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; K8Li9Cr4O16; Cr-K-Li-O

OSTI Identifier:: 1308833

DOI:: https://doi.org/10.17188/1308833

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                    The Materials Project. Materials Data on K8Li9Cr4O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308833.

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                    The Materials Project. Materials Data on K8Li9Cr4O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308833

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                    The Materials Project. 2020.  
"Materials Data on K8Li9Cr4O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308833.  https://www.osti.gov/servlets/purl/1308833. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1308833,

  title        = {Materials Data on K8Li9Cr4O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K8Li9Cr4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.89 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.72 Å) and one longer (2.98 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.02 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 trigonal pyramids and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.81–1.83 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.80–1.83 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.80–1.84 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.75+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom.},

  doi          = {10.17188/1308833},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)
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