Materials Data on NaYSiO4 by Materials Project

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

DOI:https://doi.org/10.17188/1192755· OSTI ID:1192755

NaYSiO4 is Ilmenite-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 YO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent YO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. Y3+ is bonded to six O2- atoms to form YO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent YO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one YO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Y3+, and one Si4+ 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: 1192755
• Report Number(s): mp-17891
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-Si-Y
NaYSiO4
crystal structure