Materials Data on Pm3Sc by Materials Project

Abstract

Pm3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Sc atoms to form PmPm8Sc4 cuboctahedra that share corners with twelve equivalent PmPm8Sc4 cuboctahedra, edges with eight equivalent ScPm12 cuboctahedra, edges with sixteen PmPm8Sc4 cuboctahedra, faces with four equivalent ScPm12 cuboctahedra, and faces with fourteen PmPm8Sc4 cuboctahedra. There are four shorter (3.56 Å) and four longer (3.57 Å) Pm–Pm bond lengths. All Pm–Sc bond lengths are 3.56 Å. In the second Pm site, Pm is bonded to eight equivalent Pm and four equivalent Sc atoms to form PmPm8Sc4 cuboctahedra that share corners with four equivalent PmPm8Sc4 cuboctahedra, corners with eight equivalent ScPm12 cuboctahedra, edges with twenty-four PmPm8Sc4 cuboctahedra, faces with six equivalent ScPm12 cuboctahedra, and faces with twelve PmPm8Sc4 cuboctahedra. All Pm–Sc bond lengths are 3.57 Å. Sc is bonded to twelve Pm atoms to form ScPm12 cuboctahedra that share corners with four equivalent ScPm12 cuboctahedra, corners with eight equivalent PmPm8Sc4 cuboctahedra, edges with eight equivalent ScPm12 cuboctahedra, edges with sixteen equivalent PmPm8Sc4 cuboctahedra, faces with four equivalent ScPm12 cuboctahedra, and faces with fourteen PmPm8Sc4 cuboctahedra.