Materials Data on Yb3SbO7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1733964· OSTI ID:1733964

Yb3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Yb–O bond distances ranging from 2.27–2.45 Å. In the second Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.58 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent YbO7 pentagonal bipyramids, and edges with four equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and an edgeedge with one OYb2Sb2 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sb5+ atoms to form distorted OYb2Sb2 trigonal pyramids that share corners with two equivalent OYb4 tetrahedra, corners with two equivalent OYb2Sb2 trigonal pyramids, and an edgeedge with one OYb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 tetrahedra that share corners with six OYb4 tetrahedra, corners with two equivalent OYb2Sb2 trigonal pyramids, and an edgeedge with one OYb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Sb5+ atom.

• 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: 1733964
• Report Number(s): mp-1207581
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sb-Yb
Yb3SbO7
crystal structure