Materials Data on LuTa3 by Materials Project

Abstract

LuTa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ta atoms to form LuTa12 cuboctahedra that share corners with six equivalent LuTa12 cuboctahedra, corners with twelve TaLu4Ta8 cuboctahedra, edges with eighteen TaLu4Ta8 cuboctahedra, faces with eight equivalent LuTa12 cuboctahedra, and faces with twelve TaLu4Ta8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.19 Å) Lu–Ta bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the second Ta site, Ta is bonded to four equivalent Lu and eight Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the third Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra.