Materials Data on NaNdFeWO6 by Materials Project
NaNdWFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.69 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of W–O bond distances ranging from 1.86–2.09 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, one W6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, one W6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Nd3+, one W6+, and one Fe2+ atom to form distorted corner-sharing ONd2FeW tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one W6+, and one Fe2+ 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:
- 1710587
- Report Number(s):
- mp-1189143
- Country of Publication:
- United States
- Language:
- English
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