Materials Data on NaTmO2 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289346· OSTI ID:1289346

NaTmO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.30 Å) and two longer (2.87 Å) Na–O bond lengths. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TmO6 octahedra, edges with four equivalent TmO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.25 Å) and four longer (2.30 Å) Tm–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.30 Å) and one longer (2.87 Å) O–Na bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are one shorter (2.25 Å) and two longer (2.30 Å) O–Tm 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: 1289346
• Report Number(s): mp-754334
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-Tm
NaTmO2
crystal structure