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Title: Materials Data on Eu4MgTaN5 by Materials Project

Abstract

Eu4TaMgN5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra and corners with two equivalent TaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.17 Å. There are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Eu–N bond distances ranging from 2.38–2.70 Å. In the second Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.47–3.00 Å. In the third Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.38–2.96 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.61–2.85 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–2.00 Å. Theremore » are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Eu2+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Mg2+, four Eu2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Eu2+ and one Ta5+ atom. In the fourth N3- site, N3- is bonded to one Mg2+, four Eu2+, and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NEu4MgTa octahedra. The corner-sharing octahedra tilt angles range from 35–58°. In the fifth N3- site, N3- is bonded to five Eu2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NEu5Ta octahedra. The corner-sharing octahedra tilt angles range from 35–59°.« less

Publication Date:
Other Number(s):
mp-1205038
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; Eu4MgTaN5; Eu-Mg-N-Ta
OSTI Identifier:
1662171
DOI:
https://doi.org/10.17188/1662171

Citation Formats

The Materials Project. Materials Data on Eu4MgTaN5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662171.
The Materials Project. Materials Data on Eu4MgTaN5 by Materials Project. United States. doi:https://doi.org/10.17188/1662171
The Materials Project. 2019. "Materials Data on Eu4MgTaN5 by Materials Project". United States. doi:https://doi.org/10.17188/1662171. https://www.osti.gov/servlets/purl/1662171. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662171,
title = {Materials Data on Eu4MgTaN5 by Materials Project},
author = {The Materials Project},
abstractNote = {Eu4TaMgN5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra and corners with two equivalent TaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.17 Å. There are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Eu–N bond distances ranging from 2.38–2.70 Å. In the second Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.47–3.00 Å. In the third Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.38–2.96 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.61–2.85 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–2.00 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Eu2+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Mg2+, four Eu2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Eu2+ and one Ta5+ atom. In the fourth N3- site, N3- is bonded to one Mg2+, four Eu2+, and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NEu4MgTa octahedra. The corner-sharing octahedra tilt angles range from 35–58°. In the fifth N3- site, N3- is bonded to five Eu2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NEu5Ta octahedra. The corner-sharing octahedra tilt angles range from 35–59°.},
doi = {10.17188/1662171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}