Materials Data on LaTcN3 by Materials Project

doi:10.17188/1316798

Title: Materials Data on LaTcN3 by Materials Project

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Abstract

LaTcN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.61–3.03 Å. Tc6+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Tc–N bond distances ranging from 1.85–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent La3+, one Tc6+, and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tc6+, and one N3- atom. In the third N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-989406

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; LaTcN3; La-N-Tc

OSTI Identifier:: 1316798

DOI:: https://doi.org/10.17188/1316798

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                    The Materials Project. Materials Data on LaTcN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316798.

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                    The Materials Project. Materials Data on LaTcN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316798

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                    The Materials Project. 2020.  
"Materials Data on LaTcN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316798.  https://www.osti.gov/servlets/purl/1316798. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1316798,

  title        = {Materials Data on LaTcN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaTcN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.61–3.03 Å. Tc6+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Tc–N bond distances ranging from 1.85–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent La3+, one Tc6+, and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tc6+, and one N3- atom. In the third N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°.},

  doi          = {10.17188/1316798},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316798

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