U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrMg2(GaN2)2 by Materials Project
Abstract
Sr(Mg2Ga2)N4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.99 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent GaN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.05–2.29 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent GaN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.04–2.17 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with five GaN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are a spread of Ga–N bond distances ranging from 1.94–2.04 Å. In themore »
- Publication Date:
- Other Number(s):
- mp-1218201
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ga-Mg-N-Sr; SrMg2(GaN2)2; crystal structure
- OSTI Identifier:
- 1709913
- DOI:
- https://doi.org/10.17188/1709913
Citation Formats
Materials Data on SrMg2(GaN2)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1709913.
Materials Data on SrMg2(GaN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1709913
2019.
"Materials Data on SrMg2(GaN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1709913. https://www.osti.gov/servlets/purl/1709913. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1709913,
title = {Materials Data on SrMg2(GaN2)2 by Materials Project},
abstractNote = {Sr(Mg2Ga2)N4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.99 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent GaN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.05–2.29 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent GaN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.04–2.17 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with five GaN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are a spread of Ga–N bond distances ranging from 1.94–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with five GaN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are a spread of Ga–N bond distances ranging from 1.96–2.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, and three Ga3+ atoms. In the second N3- site, N3- is bonded to two equivalent Sr2+, three Mg2+, and one Ga3+ atom to form distorted edge-sharing NSr2Mg3Ga octahedra. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two Mg2+, and two equivalent Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Mg2+, and two Ga3+ atoms.},
doi = {10.17188/1709913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 23:00:00 EST 2019},
month = {Fri Jan 11 23:00:00 EST 2019}
}