Materials Data on K4LiIO6 by Materials Project

Abstract

K4LiO6I crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four 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 2.75–3.23 Å. In the second 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 2.64–3.00 Å. In the third 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 2.54–2.91 Å. In the fourth 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 2.67–2.99 Å. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to five K, one Li, and one I atom. The O–I bond length is 1.94 Å. In the second O site, O is bonded in a 6-coordinate geometry to four K, one Li, and one I atom. The O–I bond length is 1.93 Å. In the third O site, O is bonded in a 5-coordinate geometry to three K, one Li, and one I atom. The O–I bond length is 1.94 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to four K, one Li, and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded to four K and one I atom to form distorted corner-sharing OK4I trigonal bipyramids. The O–I bond length is 1.92 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to five K and one I atom. The O–I bond length is 1.91 Å. I is bonded in an octahedral geometry to six O atoms.