Materials Data on Na3YCl6 by Materials Project
Na3YCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent YCl6 octahedra, edges with three equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one YCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and three longer (3.00 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra and edges with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Na–Cl bond lengths are 2.86 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra, corners with six equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Y3+ atom.
- 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:
- 1282587
- Report Number(s):
- mp-675104
- Country of Publication:
- United States
- Language:
- English
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