Materials Data on Ba3Yb4O9 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1307998· OSTI ID:1307998

Ba3Yb4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.69 Å) and three longer (2.79 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.72 Å) and three longer (2.78 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (3.21 Å) Ba–O bond lengths. There are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.34 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.31 Å) Yb–O bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.39 Å) Yb–O bond lengths. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Yb3+ atoms to form distorted OBaYb3 tetrahedra that share corners with four equivalent OBaYb3 tetrahedra, corners with four equivalent OBa3Yb2 trigonal bipyramids, edges with two equivalent OBaYb3 tetrahedra, and an edgeedge with one OBa3Yb2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and three Yb3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Yb3+ atoms to form distorted OBa3Yb2 trigonal bipyramids that share corners with four equivalent OBaYb3 tetrahedra, corners with two equivalent OBa3Yb2 trigonal bipyramids, an edgeedge with one OBaYb3 tetrahedra, and edges with four equivalent OBa3Yb2 trigonal bipyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1307998
• Report Number(s): mp-8261
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-O-Yb
Ba3Yb4O9
crystal structure