Materials Data on BaCa3 by Materials Project

Abstract

BaCa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Ca atoms to form BaCa12 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with eight equivalent CaBa4Ca8 cuboctahedra, edges with eight equivalent BaCa12 cuboctahedra, edges with sixteen equivalent CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with fourteen CaBa4Ca8 cuboctahedra. There are eight shorter (4.02 Å) and four longer (4.16 Å) Ba–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form distorted CaBa4Ca8 cuboctahedra that share corners with twelve equivalent CaBa4Ca8 cuboctahedra, edges with eight equivalent BaCa12 cuboctahedra, edges with sixteen CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with fourteen CaBa4Ca8 cuboctahedra. There are four shorter (4.02 Å) and four longer (4.16 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Ba and eight equivalent Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent CaBa4Ca8 cuboctahedra, corners with eight equivalent BaCa12 cuboctahedra, edges with twenty-four CaBa4Ca8 cuboctahedra, faces with six equivalent BaCa12 cuboctahedra, and faces with twelve CaBa4Ca8 cuboctahedra.