Materials Data on Na4H2RuN6O13 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291000· OSTI ID:1291000

RuNa4N6H2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ruthenium molecules and one Na4N6H2O13 framework. In the Na4N6H2O13 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.43–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. 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. Both N–O bond lengths are 1.26 Å. 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 (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded to three Na1+ and one N+2.33+ atom to form distorted edge-sharing ONa3N trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N+2.33+ 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: 1291000
• Report Number(s): mp-758157
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-Na-O-Ru
Na4H2RuN6O13
crystal structure