Materials Data on Na3H7Ru by Materials Project

Abstract

Na3RuH7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.21–2.65 Å. Ru2+ is bonded in a pentagonal bipyramidal geometry to seven H+0.71- atoms. There are a spread of Ru–H bond distances ranging from 1.64–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ru2+ atom. In the second H+0.71- site, H+0.71- is bonded to four Na1+ and one Ru2+ atom to form distorted HNa4Ru square pyramids that share corners with five equivalent HNa3Ru tetrahedra, edges with three equivalent HNa4Ru square pyramids, an edgeedge with one HNa3Ru tetrahedra, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the third H+0.71- site, H+0.71- is bonded to three Na1+ and one Ru2+ atom to form distorted HNa3Ru tetrahedra that share corners with five equivalent HNa4Ru square pyramids, a cornercorner with one HNa3Ru tetrahedra, an edgeedge with one HNa4Ru square pyramid, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the fourth H+0.71- site, H+0.71- is bonded in a 5-coordinate geometry to four Na1+ and one Ru2+ atom.