Materials Data on Na5Zr2F13 by Materials Project
Na5Zr2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.64 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.37 Å) and four longer (2.54 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Zr4+ 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:
- 1201610
- Report Number(s):
- mp-27391
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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