Materials Data on KCa3 by Materials Project

Abstract

KCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Ca atoms to form KCa12 cuboctahedra that share corners with twelve equivalent KCa12 cuboctahedra, edges with twenty-four equivalent CaK4Ca8 cuboctahedra, faces with six equivalent KCa12 cuboctahedra, and faces with twelve equivalent CaK4Ca8 cuboctahedra. All K–Ca bond lengths are 4.07 Å. Ca is bonded to four equivalent K and eight equivalent Ca atoms to form CaK4Ca8 cuboctahedra that share corners with twelve equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen equivalent CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen equivalent CaK4Ca8 cuboctahedra. All Ca–Ca bond lengths are 4.07 Å.