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DOE OSTI2020

Materials Data on CsSr3 by Materials Project

CsSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to fourteen Sr atoms. There are eight shorter (4.33 Å) and six longer (5.00 Å) Cs–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.33 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs3Sr by Materials Project

Cs3Sr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Sr atoms to form distorted CsCs8Sr4 cuboctahedra that share corners with four equivalent SrCs12 cuboctahedra, corners with fourteen equivalent CsCs8Sr4 cuboctahedra, edges with six equivalent SrCs12 cuboctahedra, edges with twelve equivalent CsCs8Sr4 cuboctahedra, faces with four equivalent SrCs12 cuboctahedra, and faces with sixteen equivalent CsCs8Sr4 cuboctahedra. There are a spread of Cs–Cs bond distances ranging from 5.05–5.29 Å. There are two shorter (5.03 Å) and two longer (5.17 Å) Cs–Sr bond lengths. Sr is bonded to twelve equivalent Cs atoms to form distorted SrCs12 cuboctahedra that share corners with six equivalent SrCs12 cuboctahedra, corners with twelve equivalent CsCs8Sr4 cuboctahedra, edges with eighteen equivalent CsCs8Sr4 cuboctahedra, faces with eight equivalent SrCs12 cuboctahedra, and faces with twelve equivalent CsCs8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsSr3 by Materials Project

CsSr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Sr atoms to form CsSr12 cuboctahedra that share corners with twelve equivalent CsSr12 cuboctahedra, edges with twenty-four equivalent SrCs4Sr8 cuboctahedra, faces with six equivalent CsSr12 cuboctahedra, and faces with twelve equivalent SrCs4Sr8 cuboctahedra. All Cs–Sr bond lengths are 4.48 Å. Sr is bonded to four equivalent Cs and eight equivalent Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen equivalent SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen equivalent SrCs4Sr8 cuboctahedra. All Sr–Sr bond lengths are 4.48 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsSr3 by Materials Project

CsSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Sr atoms to form CsSr12 cuboctahedra that share corners with four equivalent CsSr12 cuboctahedra, corners with eight equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen equivalent SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are eight shorter (4.45 Å) and four longer (4.50 Å) Cs–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Cs and eight Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.50 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Cs and eight equivalent Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with four equivalent SrCs4Sr8 cuboctahedra, corners with eight equivalent CsSr12 cuboctahedra, edges with twenty-four SrCs4Sr8 cuboctahedra, faces with six equivalent CsSr12 cuboctahedra, and faces with twelve SrCs4Sr8 cuboctahedra.

36 MATERIALS SCIENCE↗