Materials Data on KBa3 by Materials Project

Abstract

KBa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve Ba atoms to form KBa12 cuboctahedra that share corners with six equivalent KBa12 cuboctahedra, corners with twelve BaK4Ba8 cuboctahedra, edges with eighteen BaK4Ba8 cuboctahedra, faces with eight equivalent KBa12 cuboctahedra, and faces with twelve BaK4Ba8 cuboctahedra. There are six shorter (4.54 Å) and six longer (4.59 Å) K–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent K and eight Ba atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent KBa12 cuboctahedra, corners with fourteen BaK4Ba8 cuboctahedra, edges with six equivalent KBa12 cuboctahedra, edges with twelve BaK4Ba8 cuboctahedra, faces with four equivalent KBa12 cuboctahedra, and faces with sixteen BaK4Ba8 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.43–4.65 Å. In the second Ba site, Ba is bonded to four equivalent K and eight Ba atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent KBa12 cuboctahedra, corners with fourteen BaK4Ba8 cuboctahedra, edges with six equivalent KBa12 cuboctahedra, edges with twelve BaK4Ba8 cuboctahedra, faces with four equivalent KBa12 cuboctahedra, and faces with sixteen BaK4Ba8 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.43–4.65 Å.