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Title: Materials Data on K15Cr7N19 by Materials Project

Abstract

K15Cr7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.70–2.96 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.15 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.15 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.09 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.87 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.40 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to sixmore » N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.98 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.17 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.81–3.10 Å. In the tenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.62–3.28 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.31 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.19 Å. In the fourteenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.56–3.08 Å. In the fifteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.03 Å. In the sixteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.05 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 are a spread of Cr–N bond distances ranging from 1.65–1.81 Å. 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 1.66–1.85 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 1.66–1.84 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 1.65–1.85 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 1.68–1.88 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 1.69–1.86 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one Cr6+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one Cr6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one Cr6+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Cr6+ atom. In the eleventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Cr6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one Cr6+ atom. In the nineteenth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one Cr6+ atom.« less

Publication Date:
Other Number(s):
mp-1029850
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-K-N; K15Cr7N19; crystal structure
OSTI Identifier:
1682712
DOI:
https://doi.org/10.17188/1682712

Citation Formats

Materials Data on K15Cr7N19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682712.
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Materials Data on K15Cr7N19 by Materials Project. United States. doi:https://doi.org/10.17188/1682712
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2020. "Materials Data on K15Cr7N19 by Materials Project". United States. doi:https://doi.org/10.17188/1682712. https://www.osti.gov/servlets/purl/1682712. Pub date:Wed Apr 29 04:00:00 UTC 2020
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@article{osti_1682712,
title = {Materials Data on K15Cr7N19 by Materials Project},
abstractNote = {K15Cr7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.70–2.96 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.15 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.15 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.09 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.87 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.40 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.98 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.17 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.81–3.10 Å. In the tenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.62–3.28 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.31 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.19 Å. In the fourteenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.56–3.08 Å. In the fifteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.03 Å. In the sixteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.05 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 are a spread of Cr–N bond distances ranging from 1.65–1.81 Å. 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 1.66–1.85 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 1.66–1.84 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 1.65–1.85 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 1.68–1.88 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 1.69–1.86 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one Cr6+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one Cr6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one Cr6+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Cr6+ atom. In the eleventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Cr6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one Cr6+ atom. In the nineteenth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one Cr6+ atom.},
doi = {10.17188/1682712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1682712
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