Materials Data on Tb3Pr by Materials Project

Abstract

Tb3Pr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with four equivalent PrTb12 cuboctahedra, corners with fourteen TbTb8Pr4 cuboctahedra, edges with six equivalent PrTb12 cuboctahedra, edges with twelve TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with sixteen TbTb8Pr4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.60–3.67 Å. There are two shorter (3.62 Å) and two longer (3.64 Å) Tb–Pr bond lengths. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with four equivalent PrTb12 cuboctahedra, corners with fourteen TbTb8Pr4 cuboctahedra, edges with six equivalent PrTb12 cuboctahedra, edges with twelve equivalent TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with sixteen TbTb8Pr4 cuboctahedra. There are two shorter (3.62 Å) and two longer (3.64 Å) Tb–Pr bond lengths. Pr is bonded to twelve Tb atoms to form PrTb12 cuboctahedra that share corners with six equivalent PrTb12 cuboctahedra, corners with twelve equivalent TbTb8Pr4 cuboctahedra, edges with eighteen TbTb8Pr4 cuboctahedra, faces with eight equivalent PrTb12 cuboctahedra, and faces with twelve TbTb8Pr4 cuboctahedra.