Materials Data on NaTmO2 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289578· OSTI ID:1289578

NaTmO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TmO6 octahedra, edges with five NaO6 octahedra, and edges with seven TmO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TmO6 octahedra, edges with five NaO6 octahedra, and edges with seven TmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four NaO6 octahedra, edges with five TmO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Tm–O bond distances ranging from 2.26–2.29 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four NaO6 octahedra, edges with five TmO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Tm–O bond distances ranging from 2.26–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to three Na1+ and three Tm3+ atoms to form a mixture of edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°.

• 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: 1289578
• Report Number(s): mp-754796
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-Tm
NaTmO2
crystal structure