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DOE OSTI2020

Materials Data on SrAc3 by Materials Project

SrAc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Ac atoms to form SrAc12 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with eight equivalent AcSr4Ac8 cuboctahedra, edges with eight equivalent SrAc12 cuboctahedra, edges with sixteen equivalent AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with fourteen AcSr4Ac8 cuboctahedra. There are eight shorter (4.04 Å) and four longer (4.06 Å) Sr–Ac bond lengths. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Sr and eight equivalent Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent AcSr4Ac8 cuboctahedra, corners with eight equivalent SrAc12 cuboctahedra, edges with twenty-four AcSr4Ac8 cuboctahedra, faces with six equivalent SrAc12 cuboctahedra, and faces with twelve AcSr4Ac8 cuboctahedra. All Ac–Ac bond lengths are 4.04 Å. In the second Ac site, Ac is bonded to four equivalent Sr and eight Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with twelve equivalent AcSr4Ac8 cuboctahedra, edges with eight equivalent SrAc12 cuboctahedra, edges with sixteen AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with fourteen AcSr4Ac8 cuboctahedra. All Ac–Ac bond lengths are 4.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ac by Materials Project

Sr3Ac is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ac atoms to form SrSr8Ac4 cuboctahedra that share corners with four equivalent AcSr12 cuboctahedra, corners with fourteen equivalent SrSr8Ac4 cuboctahedra, edges with six equivalent AcSr12 cuboctahedra, edges with twelve equivalent SrSr8Ac4 cuboctahedra, faces with four equivalent AcSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Ac4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.10–4.27 Å. There are two shorter (4.12 Å) and two longer (4.19 Å) Sr–Ac bond lengths. Ac is bonded to twelve equivalent Sr atoms to form AcSr12 cuboctahedra that share corners with six equivalent AcSr12 cuboctahedra, corners with twelve equivalent SrSr8Ac4 cuboctahedra, edges with eighteen equivalent SrSr8Ac4 cuboctahedra, faces with eight equivalent AcSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ac4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAc3 by Materials Project

SrAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Ac atoms to form SrAc12 cuboctahedra that share corners with six equivalent SrAc12 cuboctahedra, corners with twelve AcSr4Ac8 cuboctahedra, edges with eighteen AcSr4Ac8 cuboctahedra, faces with eight equivalent SrAc12 cuboctahedra, and faces with twelve AcSr4Ac8 cuboctahedra. There are six shorter (4.05 Å) and six longer (4.07 Å) Sr–Ac bond lengths. There are three inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Sr and eight Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra. There are six shorter (4.01 Å) and two longer (4.14 Å) Ac–Ac bond lengths. In the second Ac site, Ac is bonded to four equivalent Sr and eight equivalent Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve equivalent AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra. In the third Ac site, Ac is bonded to four equivalent Sr and eight equivalent Ac atoms to form AcSr4Ac8 cuboctahedra that share corners with four equivalent SrAc12 cuboctahedra, corners with fourteen AcSr4Ac8 cuboctahedra, edges with six equivalent SrAc12 cuboctahedra, edges with twelve equivalent AcSr4Ac8 cuboctahedra, faces with four equivalent SrAc12 cuboctahedra, and faces with sixteen AcSr4Ac8 cuboctahedra.

36 MATERIALS SCIENCE↗