Materials Data on BaSr4 by Materials Project

Abstract

BaSr4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Sr atoms to form BaBa6Sr6 cuboctahedra that share corners with six equivalent BaBa6Sr6 cuboctahedra, corners with six SrSr12 cuboctahedra, edges with six equivalent BaBa6Sr6 cuboctahedra, edges with eighteen SrBa3Sr9 cuboctahedra, faces with six equivalent BaBa6Sr6 cuboctahedra, and faces with twelve equivalent SrBa3Sr9 cuboctahedra. All Ba–Ba bond lengths are 4.30 Å. All Ba–Sr bond lengths are 4.35 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to three equivalent Ba and nine Sr atoms to form SrBa3Sr9 cuboctahedra that share corners with twelve SrBa3Sr9 cuboctahedra, edges with six equivalent BaBa6Sr6 cuboctahedra, edges with eighteen SrBa3Sr9 cuboctahedra, faces with six equivalent BaBa6Sr6 cuboctahedra, and faces with twelve SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and six longer (4.30 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. All Sr–Sr bond lengths are 4.30 Å. In the third Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and six longer (4.30 Å) Sr–Sr bond lengths. In the fourth Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrSr12 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrSr12 cuboctahedra, and faces with eighteen SrSr12 cuboctahedra. There are three shorter (4.28 Å) and nine longer (4.30 Å) Sr–Sr bond lengths. In the fifth Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with three equivalent BaBa6Sr6 cuboctahedra, corners with nine SrBa3Sr9 cuboctahedra, edges with three equivalent BaBa6Sr6 cuboctahedra, edges with twenty-one SrBa3Sr9 cuboctahedra, and faces with eighteen SrBa3Sr9 cuboctahedra. There are three shorter (4.28 Å) and nine longer (4.30 Å) Sr–Sr bond lengths.