Materials Data on K4P4H7(RuO9)2 by Materials Project

Abstract

K4P4H7(RuO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.76–3.15 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.06–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ru+2.50+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ru+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ru+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ru+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Ru+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.