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 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.