Materials Data on NaGdO2 by Materials Project
NaGdO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.36 Å) and two longer (2.98 Å) Na–O bond lengths. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent GdO6 octahedra, edges with four equivalent GdO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.34 Å) and four longer (2.36 Å) Gd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.36 Å) and one longer (2.98 Å) O–Na bond lengths. There are one shorter (2.34 Å) and two longer (2.36 Å) O–Gd bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.36 Å) and one longer (2.98 Å) O–Na bond lengths.
- 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:
- 1262800
- Report Number(s):
- mp-5088
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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