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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2RuNCl5O by Materials Project

K2RuNOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.41 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Ru2+, and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuN3Cl3O5 by Materials Project

K2RuN3O5Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.87 Å) and one longer (3.00 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.29–3.41 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.86–2.98 Å. There are one shorter (3.23 Å) and one longer (3.25 Å) K–Cl bond lengths. Ru4+ is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three Cl1- atoms. The Ru–N bond length is 1.75 Å. There are one shorter (2.34 Å) and two longer (2.44 Å) Ru–Cl bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded to three K1+ and one Ru4+ atom to form distorted edge-sharing ClK3Ru tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuNCl5O by Materials Project

K2RuNOCl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.41 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and one Cl1- atom. The O–Cl bond length is 3.24 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Ru2+, and one O2- atom.

36 MATERIALS SCIENCE↗