Materials Data on NaYbGeO4 by Materials Project

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

DOI:https://doi.org/10.17188/1266488· OSTI ID:1266488

NaYbGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent YbO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent YbO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Na–O bond distances ranging from 2.40–2.55 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent YbO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Yb–O bond distances ranging from 2.31–2.42 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YbO6 octahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is one shorter (1.75 Å) and three longer (1.79 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Yb3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Yb3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Yb3+, and one Ge4+ 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: 1266488
• Report Number(s): mp-542295
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Na-O-Yb
NaYbGeO4
crystal structure