Materials Data on NaYbO2 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1290650· OSTI ID:1290650

NaYbO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.37 Å) and two longer (2.71 Å) Na–O bond lengths. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.25 Å) and four longer (2.37 Å) Yb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.37 Å) and one longer (2.71 Å) O–Na bond lengths. There are one shorter (2.25 Å) and two longer (2.37 Å) O–Yb bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.37 Å) and one longer (2.71 Å) O–Na bond lengths. There are one shorter (2.25 Å) and two longer (2.37 Å) O–Yb bond lengths.

• 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: 1290650
• Report Number(s): mp-756878
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-Yb
NaYbO2
crystal structure