Materials Data on KNa(WO3)2 by Materials Project

Abstract

KNa(WO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.84 Å) K–O bond lengths. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are eight shorter (2.81 Å) and four longer (2.83 Å) Na–O bond lengths. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.98 Å) and five longer (2.00 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent W5+ atoms to form distorted OK4W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent W5+ atoms to form distorted ONa4W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent ONa4W2 octahedra, and faces with eight equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.