Materials Data on Sc39N34 by Materials Project

doi:10.17188/1284128

Title: Materials Data on Sc39N34 by Materials Project

Abstract

(Sc3N2)2(Sc2N)2Sc29N28 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc29N28 sheet oriented in the (0, 0, 1) direction; two Sc2N sheets oriented in the (0, 0, 1) direction; and two Sc3N2 sheets oriented in the (0, 0, 1) direction. In the Sc29N28 sheet, there are eight inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.15 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.20 Å) and three longer (2.36 Å) Sc–N bond lengths. In the third Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.24 Å) and three longer (2.31 Å) Sc–N bond lengths. In the fourth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There aremore »« less

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-29

Other Number(s):: mp-685209

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; Sc39N34; N-Sc

OSTI Identifier:: 1284128

DOI:: 10.17188/1284128

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Sc39N34 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284128.

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                    Persson, Kristin, & Project, Materials. Materials Data on Sc39N34 by Materials Project.  United States.  doi:10.17188/1284128.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Sc39N34 by Materials Project".  United States.  doi:10.17188/1284128.  https://www.osti.gov/servlets/purl/1284128. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1284128,

  title        = {Materials Data on Sc39N34 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {(Sc3N2)2(Sc2N)2Sc29N28 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc29N28 sheet oriented in the (0, 0, 1) direction; two Sc2N sheets oriented in the (0, 0, 1) direction; and two Sc3N2 sheets oriented in the (0, 0, 1) direction. In the Sc29N28 sheet, there are eight inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.15 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.20 Å) and three longer (2.36 Å) Sc–N bond lengths. In the third Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.24 Å) and three longer (2.31 Å) Sc–N bond lengths. In the fourth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.25 Å) and three longer (2.29 Å) Sc–N bond lengths. In the fifth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.26 Å) and three longer (2.28 Å) Sc–N bond lengths. In the sixth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. In the seventh Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. In the eighth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fourth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh N3- site, N3- is bonded to six equivalent Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Sc bond lengths are 2.27 Å. In each Sc2N sheet, there are two inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.22 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.22 Å. N3- is bonded to six Sc+2.62+ atoms to form edge-sharing NSc6 octahedra. In each Sc3N2 sheet, there are three inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.18 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.30 Å. In the third Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1284128},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Persson, Kristin

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)