Materials Data on YbSmO3 by Materials Project
YbSmO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five SmO6 octahedra, corners with six YbO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Yb–O bond distances ranging from 2.28–2.37 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five SmO6 octahedra, corners with six YbO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Yb–O bond distances ranging from 2.29–2.36 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five YbO6 octahedra, corners with six SmO6 octahedra, edges with two equivalent YbO6 octahedra, and a faceface with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five YbO6 octahedra, corners with six SmO6 octahedra, edges with two equivalent YbO6 octahedra, and a faceface with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the sixth O2- site, O2- is bonded to two Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra.