Materials Data on K3HRhC5N5O by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285107· OSTI ID:1285107

K3RhC5N5HO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.73–3.36 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six N3-, one H1+, and one O2- atom. There are a spread of K–N bond distances ranging from 2.87–3.38 Å. The K–H bond length is 2.81 Å. The K–O bond length is 3.18 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.75–3.29 Å. The K–O bond length is 2.92 Å. Rh3+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Rh–N bond length is 2.29 Å. The Rh–H bond length is 1.61 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one Rh3+, and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. H1+ is bonded in a bent 120 degrees geometry to one K1+ and one Rh3+ atom. O2- is bonded in a single-bond geometry to two K1+ and one C2+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1285107
• Report Number(s): mp-697108
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-K-N-O-Rh
K3HRhC5N5O
crystal structure