Materials Data on BaSm2ZnO5 by Materials Project
Sm2BaZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.37 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with two equivalent SmO7 pentagonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.37–2.43 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.48 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five equivalent SmO7 pentagonal bipyramids and an edgeedge with one SmO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Sm3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Sm2Zn octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Zn2+ atom.