Materials Data on Na5GdO4 by Materials Project
Na5GdO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one GdO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.35 Å) and two longer (2.42 Å) Na–O bond lengths. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.17 Å) and two longer (2.20 Å) Gd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of edge and corner-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 60–64°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ 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:
- 1290239
- Report Number(s):
- mp-755832
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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