Materials Data on K5NaRu(IO11)2 by Materials Project

Abstract

K5NaRu(O11I)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.00 Å. In the second K site, K is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.61–3.31 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.33 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.28 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. Ru is bonded to six O atoms to form distorted RuO6 octahedra that share an edgeedge with one IO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.75–2.22 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded to two K, one Ru, and one I atom to form distorted corner-sharing OK2RuI tetrahedra. The O–I bond length is 2.09 Å. In the second O site, O is bonded to two K, one Ru, and one I atom to form distorted corner-sharing OK2RuI trigonal pyramids. The O–I bond length is 1.96 Å. In the third O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one O, and one I atom. The O–O bond length is 1.29 Å. The O–I bond length is 2.39 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three K and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.35 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two K and one Na atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two K and one I atom. The O–I bond length is 1.92 Å. In the tenth O site, O is bonded in a distorted T-shaped geometry to two K and one I atom. The O–I bond length is 1.80 Å. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one O atom. The O–O bond length is 1.28 Å. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Na, and one O atom. The O–O bond length is 1.34 Å. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two K, one Na, and one O atom. In the fifteenth O site, O is bonded in a water-like geometry to one Ru and one I atom. The O–I bond length is 2.06 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one K, one Ru, and one I atom. The O–I bond length is 1.93 Å. In the seventeenth O site, O is bonded in a linear geometry to two K atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two K atoms. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one K and two O atoms. In the twentieth O site, O is bonded to two K, one Na, and one O atom to form distorted corner-sharing OK2NaO tetrahedra. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two K and one Ru atom. In the twenty-second O site, O is bonded in a single-bond geometry to two K and one Ru atom. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one RuO6 octahedra. In the second I site, I is bonded in a 5-coordinate geometry to five O atoms.