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DOE OSTI2020

Materials Data on BaSr3 by Materials Project

BaSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Ba–Sr bond lengths are 4.17 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.17 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr by Materials Project

BaSr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Ba–Ba bond lengths are 4.27 Å. All Ba–Sr bond lengths are 4.22 Å. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr by Materials Project

Ba3Sr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with twelve equivalent BaBa8Sr4 cuboctahedra, edges with eight equivalent SrBa12 cuboctahedra, edges with sixteen BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with fourteen BaBa8Sr4 cuboctahedra. There are four shorter (4.42 Å) and four longer (4.51 Å) Ba–Ba bond lengths. All Ba–Sr bond lengths are 4.51 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with four equivalent BaBa8Sr4 cuboctahedra, corners with eight equivalent SrBa12 cuboctahedra, edges with twenty-four BaBa8Sr4 cuboctahedra, faces with six equivalent SrBa12 cuboctahedra, and faces with twelve BaBa8Sr4 cuboctahedra. All Ba–Sr bond lengths are 4.42 Å. Sr is bonded to twelve Ba atoms to form SrBa12 cuboctahedra that share corners with four equivalent SrBa12 cuboctahedra, corners with eight equivalent BaBa8Sr4 cuboctahedra, edges with eight equivalent SrBa12 cuboctahedra, edges with sixteen equivalent BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with fourteen BaBa8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3 by Materials Project

BaSr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Sr atoms to form BaSr12 cuboctahedra that share corners with four equivalent BaSr12 cuboctahedra, corners with eight equivalent SrBa4Sr8 cuboctahedra, edges with eight equivalent BaSr12 cuboctahedra, edges with sixteen equivalent SrBa4Sr8 cuboctahedra, faces with four equivalent BaSr12 cuboctahedra, and faces with fourteen SrBa4Sr8 cuboctahedra. There are eight shorter (4.32 Å) and four longer (4.35 Å) Ba–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Ba and eight Sr atoms to form SrBa4Sr8 cuboctahedra that share corners with twelve equivalent SrBa4Sr8 cuboctahedra, edges with eight equivalent BaSr12 cuboctahedra, edges with sixteen SrBa4Sr8 cuboctahedra, faces with four equivalent BaSr12 cuboctahedra, and faces with fourteen SrBa4Sr8 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.35 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Ba and eight equivalent Sr atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent SrBa4Sr8 cuboctahedra, corners with eight equivalent BaSr12 cuboctahedra, edges with twenty-four SrBa4Sr8 cuboctahedra, faces with six equivalent BaSr12 cuboctahedra, and faces with twelve SrBa4Sr8 cuboctahedra.

36 MATERIALS SCIENCE↗