Materials Data on NaW(ClO)2 by Materials Project

Abstract

NaWO2Cl2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent WCl2O4 octahedra, corners with four equivalent NaCl6 pentagonal pyramids, edges with two equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–72°. There are two shorter (2.82 Å) and four longer (2.90 Å) Na–Cl bond lengths. W5+ is bonded to four O2- and two Cl1- atoms to form distorted WCl2O4 octahedra that share corners with four equivalent WCl2O4 octahedra and corners with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are one shorter (2.45 Å) and one longer (2.55 Å) W–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W5+ atom.