Materials Data on Na3Mo(OF)3 by Materials Project
Na3MoO3F3 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted NaO3F3 pentagonal pyramids that share corners with three equivalent MoO3F3 octahedra, corners with six equivalent NaO3F3 pentagonal pyramids, edges with three equivalent NaO3F3 octahedra, and a faceface with one MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 58°. All Na–O bond lengths are 2.39 Å. All Na–F bond lengths are 2.38 Å. In the second Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form NaO3F3 octahedra that share corners with six equivalent MoO3F3 octahedra, corners with three equivalent NaO3F3 pentagonal pyramids, edges with three equivalent NaO3F3 pentagonal pyramids, and a faceface with one NaO3F3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–39°. All Na–O bond lengths are 2.48 Å. All Na–F bond lengths are 2.29 Å. In the third Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted NaO3F3 pentagonal pyramids that share corners with three equivalent NaO3F3 octahedra, corners with six equivalent NaO3F3 pentagonal pyramids, edges with three equivalent MoO3F3 octahedra, and a faceface with one NaO3F3 octahedra. The corner-sharing octahedral tilt angles are 72°. All Na–O bond lengths are 2.52 Å. All Na–F bond lengths are 2.29 Å. Mo6+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted MoO3F3 octahedra that share corners with six equivalent NaO3F3 octahedra, corners with three equivalent NaO3F3 pentagonal pyramids, edges with three equivalent NaO3F3 pentagonal pyramids, and a faceface with one NaO3F3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–39°. All Mo–O bond lengths are 1.79 Å. All Mo–F bond lengths are 2.16 Å. O2- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom. F1- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing FNa3Mo trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1193450
- Report Number(s):
- mp-18753
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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