Materials Data on BaSr3 by Materials Project
BaSr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Sr atoms to form BaSr12 cuboctahedra that share corners with six equivalent BaSr12 cuboctahedra, corners with twelve equivalent SrBa4Sr8 cuboctahedra, edges with eighteen equivalent SrBa4Sr8 cuboctahedra, faces with eight equivalent BaSr12 cuboctahedra, and faces with twelve equivalent SrBa4Sr8 cuboctahedra. There are six shorter (4.33 Å) and six longer (4.35 Å) Ba–Sr bond lengths. Sr is bonded to four equivalent Ba and eight equivalent Sr atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent BaSr12 cuboctahedra, corners with fourteen equivalent SrBa4Sr8 cuboctahedra, edges with six equivalent BaSr12 cuboctahedra, edges with twelve equivalent SrBa4Sr8 cuboctahedra, faces with four equivalent BaSr12 cuboctahedra, and faces with sixteen equivalent SrBa4Sr8 cuboctahedra. There are two shorter (4.32 Å) and six longer (4.34 Å) Sr–Sr bond lengths.
- 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:
- 1316596
- Report Number(s):
- mp-984699
- Country of Publication:
- United States
- Language:
- English
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