Materials Data on Na2H5RuN5O12 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1738301· OSTI ID:1738301

Na2RuN5H5O12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2RuN5H5O12 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Na–H bond lengths are 2.56 Å. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. Ru4+ is bonded in a linear geometry to one N+2.60+ and one O2- atom. The Ru–N bond length is 1.78 Å. The Ru–O bond length is 1.99 Å. There are three inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a distorted linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.42 Å) N–O bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the third H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Na1+ and one H1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N+2.60+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one N+2.60+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.35 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N+2.60+ and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ru4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N+2.60+ 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: 1738301
• Report Number(s): mp-1181101
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-Na-O-Ru
Na2H5RuN5O12
crystal structure