Materials Data on K2H2RuO5 by Materials Project

Abstract

K2RuH2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.91 Å. Ru6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ru–O bond distances ranging from 1.77–2.08 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ru6+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ru6+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Ru6+ atom.