Materials Data on K4Na2H18Pd(IO10)2 by Materials Project

Abstract

K4Na2PdH18(O10I)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to three H and seven O atoms. There are a spread of K–H bond distances ranging from 2.79–2.94 Å. There are a spread of K–O bond distances ranging from 2.74–3.31 Å. In the second K site, K is bonded in a 3-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share an edgeedge with one IO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Pd is bonded in a square co-planar geometry to four O atoms. All Pd–O bond lengths are 2.02 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to three K, one H, and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a 4-coordinate geometry to one K, one Pd, one H, and one I atom. The O–I bond length is 1.97 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a water-like geometry to one K, one Na, and two H atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one K, one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the seventh O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three H and one I atom. The O–I bond length is 1.88 Å. In the ninth O site, O is bonded to one K, one Na, one Pd, and one I atom to form corner-sharing OKNaPdI tetrahedra. The O–I bond length is 1.96 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one NaO6 octahedra.