Materials Data on K2NClO3 by Materials Project

Abstract

K2NO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent ClNO3 tetrahedra and faces with two equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.20 Å. N5+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.54 Å. Cl1- is bonded to one N5+ and three O2- atoms to form ClNO3 tetrahedra that share corners with six equivalent KO6 pentagonal pyramids.