Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Na15Cr7N19 by Materials Project

Abstract

Na15Cr7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–3.02 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.88 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to fivemore » N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.70 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.41–2.74 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.87 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.59 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.65 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.98 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.48 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–3.07 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.33–3.07 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Na–N bond distances ranging from 2.55–3.12 Å. There are seven inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.66 Å) and three longer (1.78 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.82 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.82 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.85 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.82 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.84 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.85 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Cr6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the tenth N3- site, N3- is bonded in a distorted octahedral geometry to five Na1+ and one Cr6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+ and two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Cr6+ atom.« less

Publication Date:
Other Number(s):
mp-1029705
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; Cr-N-Na; Na15Cr7N19; crystal structure
OSTI Identifier:
1706741
DOI:
https://doi.org/10.17188/1706741

Citation Formats

Materials Data on Na15Cr7N19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1706741.
Copy to clipboard
Materials Data on Na15Cr7N19 by Materials Project. United States. doi:https://doi.org/10.17188/1706741
Copy to clipboard
2020. "Materials Data on Na15Cr7N19 by Materials Project". United States. doi:https://doi.org/10.17188/1706741. https://www.osti.gov/servlets/purl/1706741. Pub date:Sat May 02 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1706741,
title = {Materials Data on Na15Cr7N19 by Materials Project},
abstractNote = {Na15Cr7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–3.02 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.88 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.70 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.41–2.74 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.87 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.59 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.65 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.98 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.48 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–3.07 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.33–3.07 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Na–N bond distances ranging from 2.55–3.12 Å. There are seven inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.66 Å) and three longer (1.78 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.82 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.82 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.85 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.82 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.84 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.85 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Cr6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the tenth N3- site, N3- is bonded in a distorted octahedral geometry to five Na1+ and one Cr6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+ and two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Cr6+ atom.},
doi = {10.17188/1706741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1706741
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: