Materials Data on K2I3NO12 by Materials Project

Abstract

K2NO12I3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first 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 2.84–3.06 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one N atom. 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 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.