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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1271404
- Report Number(s):
- mp-560322
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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