Materials Data on NaSc3 by Materials Project
NaSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Sc atoms to form NaSc12 cuboctahedra that share corners with four equivalent NaSc12 cuboctahedra, corners with eight equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen equivalent ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.36 Å) Na–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Na and eight Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with twelve equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.36 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Na and eight equivalent Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with four equivalent ScNa4Sc8 cuboctahedra, corners with eight equivalent NaSc12 cuboctahedra, edges with twenty-four ScNa4Sc8 cuboctahedra, faces with six equivalent NaSc12 cuboctahedra, and faces with twelve ScNa4Sc8 cuboctahedra.
- 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:
- 1663998
- Report Number(s):
- mp-1186180
- Country of Publication:
- United States
- Language:
- English
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