Materials Data on BaSm2O4 by Materials Project
Sm2BaO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Sm–O bond distances ranging from 2.32–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms.