Materials Data on Sc2CrB6 by Materials Project

doi:10.17188/1262882

Title: Materials Data on Sc2CrB6 by Materials Project

Abstract

Sc2CrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to fourteen B1- atoms. There are a spread of Sc–B bond distances ranging from 2.59–2.70 Å. In the second Sc2+ site, Sc2+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. There are a spread of Sc–B bond distances ranging from 2.44–2.47 Å. Cr2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.28 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to six Sc2+ and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Sc2+, two equivalent Cr2+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bondmore »« less

Publication Date:: 2020-07-23

Other Number(s):: mp-510306

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; Sc2CrB6; B-Cr-Sc

OSTI Identifier:: 1262882

DOI:: https://doi.org/10.17188/1262882

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                    The Materials Project. Materials Data on Sc2CrB6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262882.

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                    The Materials Project. Materials Data on Sc2CrB6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262882

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                    The Materials Project. 2020.  
"Materials Data on Sc2CrB6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262882.  https://www.osti.gov/servlets/purl/1262882. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1262882,

  title        = {Materials Data on Sc2CrB6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2CrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to fourteen B1- atoms. There are a spread of Sc–B bond distances ranging from 2.59–2.70 Å. In the second Sc2+ site, Sc2+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. There are a spread of Sc–B bond distances ranging from 2.44–2.47 Å. Cr2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.28 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to six Sc2+ and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Sc2+, two equivalent Cr2+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.80 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.79 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms.},

  doi          = {10.17188/1262882},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)