Materials Data on Yb4Zr3O12 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741371· OSTI ID:1741371

Zr3Yb4O12 crystallizes in the triclinic P-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 a cornercorner with one YbO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, edges with three equivalent YbO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and edges with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Yb–O bond distances ranging from 2.27–2.46 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, edges with two equivalent YbO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and edges with three equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent YbO7 hexagonal pyramids, corners with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent YbO7 hexagonal pyramids, and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form OYb3Zr tetrahedra that share corners with six OYb3Zr tetrahedra, corners with three equivalent OYbZr3 trigonal pyramids, and edges with three OYb3Zr tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr tetrahedra that share corners with six OYb3Zr tetrahedra, corners with two equivalent OYbZr3 trigonal pyramids, edges with two OYb3Zr tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Yb3+ and three Zr4+ atoms to form distorted OYbZr3 trigonal pyramids that share corners with seven OYb3Zr tetrahedra, a cornercorner with one OYbZr3 trigonal pyramid, edges with two OYb3Zr tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with seven OYb3Zr tetrahedra, corners with two equivalent OYbZr3 trigonal pyramids, edges with two OYb3Zr tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid.

• 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: 1741371
• Report Number(s): mp-1215736
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Yb-Zr
Yb4Zr3O12
crystal structure