Materials Data on KLa3 by Materials Project

Abstract

KLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve La atoms to form KLa12 cuboctahedra that share corners with four equivalent KLa12 cuboctahedra, corners with eight equivalent LaK4La8 cuboctahedra, edges with eight equivalent KLa12 cuboctahedra, edges with sixteen equivalent LaK4La8 cuboctahedra, faces with four equivalent KLa12 cuboctahedra, and faces with fourteen LaK4La8 cuboctahedra. There are four shorter (3.84 Å) and eight longer (3.87 Å) K–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent K and eight La atoms to form LaK4La8 cuboctahedra that share corners with twelve equivalent LaK4La8 cuboctahedra, edges with eight equivalent KLa12 cuboctahedra, edges with sixteen LaK4La8 cuboctahedra, faces with four equivalent KLa12 cuboctahedra, and faces with fourteen LaK4La8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.87 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent K and eight equivalent La atoms to form LaK4La8 cuboctahedra that share corners with four equivalent LaK4La8 cuboctahedra, corners with eight equivalent KLa12 cuboctahedra, edges with twenty-four LaK4La8 cuboctahedra, faces with six equivalent KLa12 cuboctahedra, and faces with twelve LaK4La8 cuboctahedra.