Materials Data on K3Ti by Materials Project

Abstract

K3Ti is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Ti atoms to form distorted KK8Ti4 cuboctahedra that share corners with four equivalent TiK12 cuboctahedra, corners with fourteen equivalent KK8Ti4 cuboctahedra, edges with six equivalent TiK12 cuboctahedra, edges with twelve equivalent KK8Ti4 cuboctahedra, faces with four equivalent TiK12 cuboctahedra, and faces with sixteen equivalent KK8Ti4 cuboctahedra. There are a spread of K–K bond distances ranging from 3.97–4.42 Å. There are two shorter (4.10 Å) and two longer (4.19 Å) K–Ti bond lengths. Ti is bonded to twelve equivalent K atoms to form TiK12 cuboctahedra that share corners with six equivalent TiK12 cuboctahedra, corners with twelve equivalent KK8Ti4 cuboctahedra, edges with eighteen equivalent KK8Ti4 cuboctahedra, faces with eight equivalent TiK12 cuboctahedra, and faces with twelve equivalent KK8Ti4 cuboctahedra.