Materials Data on K2NaH10IO10 by Materials Project

Abstract

K2NaH10O10I 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 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. In the second K site, K is bonded in a 2-coordinate geometry to three O atoms. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth 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 (1.66 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. There are ten inequivalent O sites. In the first 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 2.01 Å. In the second 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 2.03 Å. In the third O site, O is bonded in a 1-coordinate geometry to one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to one K, two H, and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, two H, and one I atom. The O–I bond length is 1.87 Å. In the sixth 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 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 distorted water-like geometry to one K, one Na, and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. I is bonded in an octahedral geometry to six O atoms.