Materials Data on Cs2NaTiF6 by Materials Project
Cs2NaTiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.12–3.21 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six CsF12 cuboctahedra, faces with four NaF6 octahedra, and faces with four TiF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.16–3.22 Å. In the third Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent TiF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–F bond distances ranging from 3.17–3.39 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.30 Å) and three longer (2.41 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Na–F bond lengths are 2.43 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NaF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ti–F bond lengths. In the second Ti3+ site, Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Ti–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ti3+ atom.
- 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:
- 1272296
- Report Number(s):
- mp-562050
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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