Materials Data on NaTb3 by Materials Project
NaTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Tb atoms to form NaTb12 cuboctahedra that share corners with six equivalent NaTb12 cuboctahedra, corners with twelve TbNa4Tb8 cuboctahedra, edges with eighteen TbNa4Tb8 cuboctahedra, faces with eight equivalent NaTb12 cuboctahedra, and faces with twelve TbNa4Tb8 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.62 Å) Na–Tb bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.54–3.67 Å. In the second Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.54–3.67 Å. In the third Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra.