Materials Data on Na2Fe2F7 by Materials Project
Na2Fe2F7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, and edges with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Na–F bond distances ranging from 2.29–2.92 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.53 Å) and four longer (2.84 Å) Na–F bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are two shorter (2.02 Å) and four longer (2.10 Å) Fe–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Fe+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms.
- 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:
- 1711675
- Report Number(s):
- mp-1210473
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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