Materials Data on Na4RuN6O13 by Materials Project

RuNa4N6O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ruthenium molecules and one Na4N6O13 framework. In the Na4N6O13 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO6 pentagonal pyramids, an edgeedge with one NaO7 pentagonal bipyramid, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N3+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one N3+ atom to form distorted edge-sharing ONa3N trigonal pyramids.